Butylparaben
| Tool | Type | Descriptor | Description | Descriptor class | Result |
|---|---|---|---|---|---|
| PaDEL | 2D | AATS0e | Average Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.75211857142858 |
| PaDEL | 2D | AATS0i | Average Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 162.14067509775 |
| PaDEL | 2D | AATS0m | Average Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 84.6083653571428 |
| PaDEL | 2D | AATS0p | Average Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 1.3868604524245 |
| PaDEL | 2D | AATS0s | Average Broto-Moreau autocorrelation - lag 0 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATS0v | Average Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes | Auto correlation descriptor | 205.10823829174 |
| PaDEL | 2D | AATS1e | Average Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.76932428571428 |
| PaDEL | 2D | AATS1i | Average Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 144.896223982995 |
| PaDEL | 2D | AATS1m | Average Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 85.1720107857143 |
| PaDEL | 2D | AATS1p | Average Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 1.723471572 |
| PaDEL | 2D | AATS1s | Average Broto-Moreau autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATS1v | Average Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | 250.7027381871 |
| PaDEL | 2D | AATS2e | Average Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.70867736170213 |
| PaDEL | 2D | AATS2i | Average Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 153.095241704023 |
| PaDEL | 2D | AATS2m | Average Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 66.1361612978724 |
| PaDEL | 2D | AATS2p | Average Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 1.4096381323637 |
| PaDEL | 2D | AATS2s | Average Broto-Moreau autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATS2v | Average Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 197.094882863277 |
| PaDEL | 2D | AATS3e | Average Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.62170901694915 |
| PaDEL | 2D | AATS3i | Average Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 160.378637501852 |
| PaDEL | 2D | AATS3m | Average Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 51.7059812881356 |
| PaDEL | 2D | AATS3p | Average Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 1.15068334833193 |
| PaDEL | 2D | AATS3s | Average Broto-Moreau autocorrelation - lag 3 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATS3v | Average Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 157.191658313897 |
| PaDEL | 2D | AATS4e | Average Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.88131486792453 |
| PaDEL | 2D | AATS4i | Average Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 165.116005391987 |
| PaDEL | 2D | AATS4m | Average Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 46.184600754717 |
| PaDEL | 2D | AATS4p | Average Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 1.01551686411106 |
| PaDEL | 2D | AATS4s | Average Broto-Moreau autocorrelation - lag 4 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATS4v | Average Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 140.424947733281 |
| PaDEL | 2D | AATS5e | Average Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.9024434 |
| PaDEL | 2D | AATS5i | Average Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 164.358062138743 |
| PaDEL | 2D | AATS5m | Average Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 48.06805545 |
| PaDEL | 2D | AATS5p | Average Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 1.08996970831225 |
| PaDEL | 2D | AATS5s | Average Broto-Moreau autocorrelation - lag 5 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATS5v | Average Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 151.577057970337 |
| PaDEL | 2D | AATS6e | Average Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.7549690909091 |
| PaDEL | 2D | AATS6i | Average Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 156.098698693379 |
| PaDEL | 2D | AATS6m | Average Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 55.2706224545454 |
| PaDEL | 2D | AATS6p | Average Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 1.28033130822412 |
| PaDEL | 2D | AATS6s | Average Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATS6v | Average Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 170.613145458924 |
| PaDEL | 2D | AATS7e | Average Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.49554888888889 |
| PaDEL | 2D | AATS7i | Average Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 160.990583879418 |
| PaDEL | 2D | AATS7m | Average Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 33.5574600555555 |
| PaDEL | 2D | AATS7p | Average Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 1.12346767885533 |
| PaDEL | 2D | AATS7s | Average Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATS7v | Average Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 139.710405491557 |
| PaDEL | 2D | AATS8e | Average Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.30145883870968 |
| PaDEL | 2D | AATS8i | Average Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 160.8554670126 |
| PaDEL | 2D | AATS8m | Average Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 28.1019143225806 |
| PaDEL | 2D | AATS8p | Average Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 1.07299137034813 |
| PaDEL | 2D | AATS8s | Average Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATS8v | Average Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | 126.983867816807 |
| PaDEL | 2D | AATSC0c | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by charges | Auto correlation descriptor | 0.017157408435869 |
| PaDEL | 2D | AATSC0e | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.099781918367347 |
| PaDEL | 2D | AATSC0i | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 1.30786633588074 |
| PaDEL | 2D | AATSC0m | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 36.4893693112245 |
| PaDEL | 2D | AATSC0p | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 0.23038282021225 |
| PaDEL | 2D | AATSC0s | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATSC0v | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes | Auto correlation descriptor | 50.1418531329727 |
| PaDEL | 2D | AATSC1c | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | -0.010393500882081 |
| PaDEL | 2D | AATSC1e | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.006309673469388 |
| PaDEL | 2D | AATSC1i | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | -0.042543253029344 |
| PaDEL | 2D | AATSC1m | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | -0.121715387755123 |
| PaDEL | 2D | AATSC1p | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | -0.005766 |
| PaDEL | 2D | AATSC1s | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATSC1v | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | -0.263637815525856 |
| PaDEL | 2D | AATSC2c | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | 0.001014182644482 |
| PaDEL | 2D | AATSC2e | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.013896300477638 |
| PaDEL | 2D | AATSC2i | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | -0.11603420868692 |
| PaDEL | 2D | AATSC2m | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 0.784397358988268 |
| PaDEL | 2D | AATSC2p | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | -0.02061432979175 |
| PaDEL | 2D | AATSC2s | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATSC2v | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | -3.25182787767279 |
| PaDEL | 2D | AATSC3c | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | 0.001297848159393 |
| PaDEL | 2D | AATSC3e | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.003259492217226 |
| PaDEL | 2D | AATSC3i | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | -0.128373916470695 |
| PaDEL | 2D | AATSC3m | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 3.88840789700796 |
| PaDEL | 2D | AATSC3p | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | -0.015964982982013 |
| PaDEL | 2D | AATSC3s | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATSC3v | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 1.42917343403068 |
| PaDEL | 2D | AATSC4c | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | -0.000850463590373 |
| PaDEL | 2D | AATSC4e | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.022373514054679 |
| PaDEL | 2D | AATSC4i | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | -0.019283090341197 |
| PaDEL | 2D | AATSC4m | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | -1.99953750529457 |
| PaDEL | 2D | AATSC4p | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | -0.000866755834193 |
| PaDEL | 2D | AATSC4s | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATSC4v | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 0.285985432645666 |
| PaDEL | 2D | AATSC5c | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | -0.00493534344898 |
| PaDEL | 2D | AATSC5e | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.027984004081633 |
| PaDEL | 2D | AATSC5i | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 0.214790369401149 |
| PaDEL | 2D | AATSC5m | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | -3.11372968265306 |
| PaDEL | 2D | AATSC5p | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 0.03683767975 |
| PaDEL | 2D | AATSC5s | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATSC5v | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 4.6999305331747 |
| PaDEL | 2D | AATSC6c | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 0.009372866865792 |
| PaDEL | 2D | AATSC6e | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.043522540507112 |
| PaDEL | 2D | AATSC6i | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | -0.176616586169472 |
| PaDEL | 2D | AATSC6m | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | -4.35295762507731 |
| PaDEL | 2D | AATSC6p | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | -0.041628174469265 |
| PaDEL | 2D | AATSC6s | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATSC6v | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | -12.8115549919912 |
| PaDEL | 2D | AATSC7c | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | -0.003925015866523 |
| PaDEL | 2D | AATSC7e | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.013511727891157 |
| PaDEL | 2D | AATSC7i | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | -0.065719851374292 |
| PaDEL | 2D | AATSC7m | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | -9.00390439455782 |
| PaDEL | 2D | AATSC7p | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | -0.017523825547167 |
| PaDEL | 2D | AATSC7s | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATSC7v | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | -8.35850220358666 |
| PaDEL | 2D | AATSC8c | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | -0.000791975067658 |
| PaDEL | 2D | AATSC8e | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.00074507965767 |
| PaDEL | 2D | AATSC8i | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | -0.289738201078115 |
| PaDEL | 2D | AATSC8m | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | -6.91780902090189 |
| PaDEL | 2D | AATSC8p | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | -0.053970860144702 |
| PaDEL | 2D | AATSC8s | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATSC8v | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | -12.4676221957474 |
| Pybel | 1D | abonds | Number of aromatic bonds | Constitutional descriptor | 6 |
| PaDEL | 3D | Ae | A total size index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 28.0142613926516 |
| PaDEL | 3D | Ai | A total size index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 29.9672440474966 |
| PaDEL | 2D | ALogP | Ghose-Crippen LogKow | ALOGP descriptor | 0.040499999999999 |
| PaDEL | 2D | ALogp2 | Square of AlogP | ALOGP descriptor | 0.00164025 |
| PaDEL | 3D | Am | A total size index / weighted by relative mass | PaDEL WHIM descriptor | 16.7159173590318 |
| PaDEL | 2D | AMR | Molar refractivity | ALOGP descriptor | 54.067 |
| PaDEL | 2D | AMW | Average molecular weight (Molecular weight / Total number of atoms) | PaDEL Weight descriptor | 6.93193908242857 |
| PaDEL | 3D | Ap | A total size index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 20.8425722557484 |
| PaDEL | 2D | apol | Sum of the atomic polarizabilities (including implicit hydrogens) | APol descriptor | 31.101102 |
| PaDEL | 3D | As | A total size index / weighted by relative I-state | PaDEL WHIM descriptor | 28.501393431665 |
| PaDEL | 2D | ASP.0 | Average simple path, order 0 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | ASP.1 | Average simple path, order 1 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | ASP.2 | Average simple path, order 2 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | ASP.3 | Average simple path, order 3 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | ASP.4 | Average simple path, order 4 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | ASP.5 | Average simple path, order 5 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | ASP.6 | Average simple path, order 6 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | ASP.7 | Average simple path, order 7 | PaDEL ChiPath descriptor | NA |
| RDKit | 3D | Asphericity | Molecular asphericity | Geometrical descriptor | 0.699686910629698 |
| Pybel | 1D | atoms | Number of atoms | Constitutional descriptor | 28 |
| PaDEL | 2D | ATS0e | Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 217.05932 |
| PaDEL | 2D | ATS0i | Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 4539.93890273699 |
| PaDEL | 2D | ATS0m | Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 2369.03423 |
| PaDEL | 2D | ATS0p | Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 38.832092667886 |
| PaDEL | 2D | ATS0s | Broto-Moreau autocorrelation - lag 0 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATS0v | Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes | Auto correlation descriptor | 5743.03067216872 |
| PaDEL | 2D | ATS1e | Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 217.54108 |
| PaDEL | 2D | ATS1i | Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 4057.09427152385 |
| PaDEL | 2D | ATS1m | Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 2384.816302 |
| PaDEL | 2D | ATS1p | Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 48.257204016 |
| PaDEL | 2D | ATS1s | Broto-Moreau autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATS1v | Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | 7019.67666923879 |
| PaDEL | 2D | ATS2e | Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 362.307836 |
| PaDEL | 2D | ATS2i | Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 7195.4763600891 |
| PaDEL | 2D | ATS2m | Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 3108.399581 |
| PaDEL | 2D | ATS2p | Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 66.252992221094 |
| PaDEL | 2D | ATS2s | Broto-Moreau autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATS2v | Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 9263.45949457402 |
| PaDEL | 2D | ATS3e | Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 449.680832 |
| PaDEL | 2D | ATS3i | Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 9462.33961260929 |
| PaDEL | 2D | ATS3m | Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 3050.652896 |
| PaDEL | 2D | ATS3p | Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 67.890317551584 |
| PaDEL | 2D | ATS3s | Broto-Moreau autocorrelation - lag 3 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATS3v | Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 9274.3078405199 |
| PaDEL | 2D | ATS4e | Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 417.709688 |
| PaDEL | 2D | ATS4i | Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 8751.14828577529 |
| PaDEL | 2D | ATS4m | Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 2447.78384 |
| PaDEL | 2D | ATS4p | Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 53.8223937978861 |
| PaDEL | 2D | ATS4s | Broto-Moreau autocorrelation - lag 4 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATS4v | Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 7442.5222298639 |
| PaDEL | 2D | ATS5e | Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 316.097736 |
| PaDEL | 2D | ATS5i | Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 6574.32248554974 |
| PaDEL | 2D | ATS5m | Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 1922.722218 |
| PaDEL | 2D | ATS5p | Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 43.59878833249 |
| PaDEL | 2D | ATS5s | Broto-Moreau autocorrelation - lag 5 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATS5v | Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 6063.08231881347 |
| PaDEL | 2D | ATS6e | Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 255.91398 |
| PaDEL | 2D | ATS6i | Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 5151.2570568815 |
| PaDEL | 2D | ATS6m | Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 1823.930541 |
| PaDEL | 2D | ATS6p | Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 42.250933171396 |
| PaDEL | 2D | ATS6s | Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATS6v | Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 5630.2338001445 |
| PaDEL | 2D | ATS7e | Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 269.83976 |
| PaDEL | 2D | ATS7i | Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 5795.66101965904 |
| PaDEL | 2D | ATS7m | Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 1208.068562 |
| PaDEL | 2D | ATS7p | Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 40.444836438792 |
| PaDEL | 2D | ATS7s | Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATS7v | Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 5029.57459769606 |
| PaDEL | 2D | ATS8e | Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 226.345224 |
| PaDEL | 2D | ATS8i | Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 4986.51947739059 |
| PaDEL | 2D | ATS8m | Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 871.159344 |
| PaDEL | 2D | ATS8p | Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 33.262732480792 |
| PaDEL | 2D | ATS8s | Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATS8v | Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | 3936.49990232101 |
| PaDEL | 2D | ATSC0c | Centered Broto-Moreau autocorrelation - lag 0 / weighted by charges | Auto correlation descriptor | 0.48040743620433 |
| PaDEL | 2D | ATSC0e | Centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2.79389371428572 |
| PaDEL | 2D | ATSC0i | Centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 36.6202574046608 |
| PaDEL | 2D | ATSC0m | Centered Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 1021.70234071429 |
| PaDEL | 2D | ATSC0p | Centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 6.45071896594299 |
| PaDEL | 2D | ATSC0s | Centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATSC0v | Centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes | Auto correlation descriptor | 1403.97188772324 |
| PaDEL | 2D | ATSC1c | Centered Broto-Moreau autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | -0.291018024698267 |
| PaDEL | 2D | ATSC1e | Centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.176670857142857 |
| PaDEL | 2D | ATSC1i | Centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | -1.19121108482162 |
| PaDEL | 2D | ATSC1m | Centered Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | -3.40803085714345 |
| PaDEL | 2D | ATSC1p | Centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | -0.161447999999992 |
| PaDEL | 2D | ATSC1s | Centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATSC1v | Centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | -7.38185883472397 |
| PaDEL | 2D | ATSC2c | Centered Broto-Moreau autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | 0.047666584290655 |
| PaDEL | 2D | ATSC2e | Centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.65312612244898 |
| PaDEL | 2D | ATSC2i | Centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | -5.45360780828522 |
| PaDEL | 2D | ATSC2m | Centered Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 36.8666758724486 |
| PaDEL | 2D | ATSC2p | Centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | -0.968873500212244 |
| PaDEL | 2D | ATSC2s | Centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATSC2v | Centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | -152.835910250621 |
| PaDEL | 2D | ATSC3c | Centered Broto-Moreau autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | 0.07657304140421 |
| PaDEL | 2D | ATSC3e | Centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.192310040816327 |
| PaDEL | 2D | ATSC3i | Centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | -7.57406107177101 |
| PaDEL | 2D | ATSC3m | Centered Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 229.41606592347 |
| PaDEL | 2D | ATSC3p | Centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | -0.94193399593875 |
| PaDEL | 2D | ATSC3s | Centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATSC3v | Centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 84.3212326078104 |
| PaDEL | 2D | ATSC4c | Centered Broto-Moreau autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | -0.045074570289745 |
| PaDEL | 2D | ATSC4e | Centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | -1.18579624489796 |
| PaDEL | 2D | ATSC4i | Centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | -1.02200378808345 |
| PaDEL | 2D | ATSC4m | Centered Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | -105.975487780612 |
| PaDEL | 2D | ATSC4p | Centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | -0.045938059212254 |
| PaDEL | 2D | ATSC4s | Centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATSC4v | Centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 15.1572279302203 |
| PaDEL | 2D | ATSC5c | Centered Broto-Moreau autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | -0.197413737959216 |
| PaDEL | 2D | ATSC5e | Centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | -1.11936016326531 |
| PaDEL | 2D | ATSC5i | Centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 8.59161477604597 |
| PaDEL | 2D | ATSC5m | Centered Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | -124.549187306122 |
| PaDEL | 2D | ATSC5p | Centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 1.47350719 |
| PaDEL | 2D | ATSC5s | Centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATSC5v | Centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 187.997221326988 |
| PaDEL | 2D | ATSC6c | Centered Broto-Moreau autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 0.309304606571125 |
| PaDEL | 2D | ATSC6e | Centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.43624383673469 |
| PaDEL | 2D | ATSC6i | Centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | -5.82834734359257 |
| PaDEL | 2D | ATSC6m | Centered Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | -143.647601627551 |
| PaDEL | 2D | ATSC6p | Centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | -1.37372975748575 |
| PaDEL | 2D | ATSC6s | Centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATSC6v | Centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | -422.78131473571 |
| PaDEL | 2D | ATSC7c | Centered Broto-Moreau autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | -0.141300571194836 |
| PaDEL | 2D | ATSC7e | Centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.486422204081633 |
| PaDEL | 2D | ATSC7i | Centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | -2.36591464947452 |
| PaDEL | 2D | ATSC7m | Centered Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | -324.140558204081 |
| PaDEL | 2D | ATSC7p | Centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | -0.630857719698 |
| PaDEL | 2D | ATSC7s | Centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATSC7v | Centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | -300.90607932912 |
| PaDEL | 2D | ATSC8c | Centered Broto-Moreau autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | -0.024551227097394 |
| PaDEL | 2D | ATSC8e | Centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.023097469387756 |
| PaDEL | 2D | ATSC8i | Centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | -8.98188423342158 |
| PaDEL | 2D | ATSC8m | Centered Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | -214.452079647959 |
| PaDEL | 2D | ATSC8p | Centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | -1.67309666448575 |
| PaDEL | 2D | ATSC8s | Centered Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATSC8v | Centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | -386.496288068169 |
| PaDEL | 3D | Au | A total size index / unweighted | PaDEL WHIM descriptor | 28.3740762155627 |
| PaDEL | 3D | Av | A total size index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 19.0202700429695 |
| PaDEL | 2D | AVP.0 | Average valence path, order 0 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | AVP.1 | Average valence path, order 1 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | AVP.2 | Average valence path, order 2 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | AVP.3 | Average valence path, order 3 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | AVP.4 | Average valence path, order 4 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | AVP.5 | Average valence path, order 5 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | AVP.6 | Average valence path, order 6 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | AVP.7 | Average valence path, order 7 | PaDEL ChiPath descriptor | NA |
| RDKit | 2D | BalabanJ | Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982). | Topological descriptor | 2.48107253422534 |
| PaDEL | 2D | BCUTc.1h | nlow highest partial charge weighted BCUTS | BCUT descriptor | 0.293262485811166 |
| PaDEL | 2D | BCUTc.1l | nhigh lowest partial charge weighted BCUTS | BCUT descriptor | -0.360455818842574 |
| PaDEL | 2D | BCUTp.1h | nlow highest polarizability weighted BCUTS | BCUT descriptor | 8.54539853223098 |
| PaDEL | 2D | BCUTp.1l | nhigh lowest polarizability weighted BCUTS | BCUT descriptor | 4.64648184076 |
| PaDEL | 2D | BCUTw.1h | nlow highest atom weighted BCUTS | BCUT descriptor | 15.9969229554804 |
| PaDEL | 2D | BCUTw.1l | nhigh lowest atom weighted BCUTS | BCUT descriptor | 11.85 |
| RDKit | 2D | BertzCT | A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981). | Topological descriptor | 289.905883061245 |
| PaDEL | 2D | BIC0 | Bond information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 0.274959525725948 |
| PaDEL | 2D | BIC1 | Bond information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 0.629118662890229 |
| PaDEL | 2D | BIC2 | Bond information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 0.770364645110353 |
| PaDEL | 2D | BIC3 | Bond information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 0.856078930824639 |
| PaDEL | 2D | BIC4 | Bond information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 0.870364645110353 |
| PaDEL | 2D | BIC5 | Bond information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 0.856078930824639 |
| Pybel | 1D | bonds | Number of bonds | Constitutional descriptor | 28 |
| PaDEL | 2D | bpol | Sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens) | BPol descriptor | 18.178898 |
| PaDEL | 2D | C1SP2 | Doubly bound carbon bound to one other carbon | PaDEL Carbon Types descriptor | 1 |
| PaDEL | 2D | C1SP3 | Singly bound carbon bound to one other carbon | PaDEL Carbon Types descriptor | 2 |
| PaDEL | 2D | C2SP2 | Doubly bound carbon bound to two other carbons | PaDEL Carbon Types descriptor | 5 |
| PaDEL | 2D | C2SP3 | Singly bound carbon bound to two other carbons | PaDEL Carbon Types descriptor | 2 |
| PaDEL | 2D | C3SP2 | Doubly bound carbon bound to three other carbons | PaDEL Carbon Types descriptor | 1 |
| RDKit | 2D | Chi0 | From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 10.3889050570613 |
| RDKit | 2D | Chi0n | Similar to Hall Kier Chi0v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). | Connectivity descriptor | 8.19443159674583 |
| RDKit | 2D | Chi0v | From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 8.19443159674583 |
| RDKit | 2D | Chi1 | From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 6.73638210521845 |
| RDKit | 2D | Chi1n | Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991). | Connectivity descriptor | 4.69900420904112 |
| RDKit | 2D | Chi1v | From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 4.69900420904112 |
| RDKit | 2D | Chi2n | Similar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). | Connectivity descriptor | 3.03634660602985 |
| RDKit | 2D | Chi2v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 3.03634660602985 |
| RDKit | 2D | Chi3n | Similar to Hall Kier Chi3v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). | Connectivity descriptor | 1.83405435094281 |
| RDKit | 2D | Chi3v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 1.83405435094281 |
| RDKit | 2D | Chi4n | Similar to Hall Kier Chi4v, but uses nVal instead of valence.This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). | Connectivity descriptor | 0.99005028416636 |
| RDKit | 2D | Chi4v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 0.99005028416636 |
| PaDEL | 2D | CIC0 | Complementary information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 3.43255729342786 |
| PaDEL | 2D | CIC1 | Complementary information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 1.66176160760646 |
| PaDEL | 2D | CIC2 | Complementary information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 0.955531696505838 |
| PaDEL | 2D | CIC3 | Complementary information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 0.52696026793441 |
| PaDEL | 2D | CIC4 | Complementary information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 0.455531696505838 |
| PaDEL | 2D | CIC5 | Complementary information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 0.52696026793441 |
| PaDEL | 2D | CrippenLogP | Crippen's LogP | Crippen descriptor | 2.68808 |
| PaDEL | 2D | CrippenMR | Crippen's molar refractivity | Crippen descriptor | 58.738 |
| Pybel | 1D | dbonds | Number of double bonds | Constitutional descriptor | 1 |
| PaDEL | 3D | De | D total accessibility index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 1.42329174528104 |
| PaDEL | 2D | DELS | Sum of all atoms intrinsic state differences. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777. | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | DELS2 | Sum of all atoms intrinsic state differences. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777. | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 3D | Di | D total accessibility index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 1.53558336345156 |
| PaDEL | 3D | Dm | D total accessibility index / weighted by relative mass | PaDEL WHIM descriptor | 0.794394978098682 |
| PaDEL | 3D | Dp | D total accessibility index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 1.01898869459064 |
| PaDEL | 3D | DPSA.1 | Difference of PPSA-1 and PNSA-1 | CPSA descriptor | 195.474999994419 |
| PaDEL | 3D | DPSA.2 | Difference of FPSA-2 and PNSA-2 | CPSA descriptor | 694.321714183342 |
| PaDEL | 3D | DPSA.3 | Difference of PPSA-3 and PNSA-3 | CPSA descriptor | 55.5009440989537 |
| PaDEL | 3D | Ds | D total accessibility index / weighted by relative I-state | PaDEL WHIM descriptor | 1.448686083665 |
| PaDEL | 3D | Du | D total accessibility index / unweighted | PaDEL WHIM descriptor | 1.43978115800948 |
| PaDEL | 3D | Dv | D total accessibility index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.923304677794095 |
| PaDEL | 3D | E1e | 1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.592098150177304 |
| PaDEL | 3D | E1i | 1st component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.620086576250076 |
| PaDEL | 3D | E1m | 1st component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.441168060004589 |
| PaDEL | 3D | E1p | 1st component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.527630342586016 |
| PaDEL | 3D | E1s | 1st component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.598895688622047 |
| PaDEL | 3D | E1u | 1st component accessibility directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.604754752950112 |
| PaDEL | 3D | E1v | 1st component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.494854909360035 |
| PaDEL | 3D | E2e | 2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.503076605462078 |
| PaDEL | 3D | E2i | 2nd component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.534714781826544 |
| PaDEL | 3D | E2m | 2nd component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.305185493962483 |
| PaDEL | 3D | E2p | 2nd component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.320579807782911 |
| PaDEL | 3D | E2s | 2nd component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.514788043459272 |
| PaDEL | 3D | E2u | 2nd component accessibility directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.494619957068155 |
| PaDEL | 3D | E2v | 2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.302177945001843 |
| PaDEL | 3D | E3e | 3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.328116989641657 |
| PaDEL | 3D | E3i | 3rd component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.380782005374944 |
| PaDEL | 3D | E3m | 3rd component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.04804142413161 |
| PaDEL | 3D | E3p | 3rd component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.170778544221711 |
| PaDEL | 3D | E3s | 3rd component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.335002351583684 |
| PaDEL | 3D | E3u | 3rd component accessibility directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.34040644799121 |
| PaDEL | 3D | E3v | 3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.126271823432217 |
| PaDEL | 2D | ECCEN | A topological descriptor combining distance and adjacency information | Eccentric Connectivity Index descriptor | 206 |
| RDKit | 3D | Eccentricity | Molecular eccentricity | Geometrical descriptor | 0.993631357193788 |
| PaDEL | 2D | EE_D | Estrada-like index from topological distance matrix | Topological Distance Matrix descriptor | 52.1518577318102 |
| PaDEL | 2D | EE_Dt | Estrada-like index from detour matrix | Detour Matrix descriptor | 71.087678097608 |
| PaDEL | 2D | EE_Dze | Estrada-like index from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | EE_Dzi | Estrada-like index from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | EE_Dzm | Estrada-like index from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | EE_Dzp | Estrada-like index from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | EE_Dzs | Estrada-like index from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | EE_Dzv | Estrada-like index from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | EE_DzZ | Estrada-like index from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| RDKit | 2D | EState_VSA10 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 4.79453718407182 |
| RDKit | 2D | EState_VSA2 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 11.7188171212358 |
| RDKit | 2D | EState_VSA3 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 12.1703334562099 |
| RDKit | 2D | EState_VSA4 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 12.841643245852 |
| RDKit | 2D | EState_VSA5 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 12.1327341369232 |
| RDKit | 2D | EState_VSA6 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 12.1327341369232 |
| RDKit | 2D | EState_VSA7 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 6.92373719969062 |
| RDKit | 2D | EState_VSA9 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 9.84339034864076 |
| PaDEL | 2D | ETA_Alpha | Sum of alpha values of all non-hydrogen vertices of a molecule | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_AlphaP | Sum of alpha values of all non-hydrogen vertices of a molecule relative to molecular size | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Beta | A measure of electronic features of the molecule | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Beta_ns | A measure of electron-richness of the molecule | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Beta_ns_d | A measure of lone electrons entering into resonance | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Beta_s | A measure of electronegative atom count of the molecule | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_BetaP | A measure of electronic features of the molecule relative to molecular size | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_BetaP_ns | A measure of electron-richness of the molecule relative to molecular size | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_BetaP_ns_d | A measure of lone electrons entering into resonance relative to molecular size | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_BetaP_s | A measure of electronegative atom count of the molecule relative to molecular size | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_dAlpha_A | A measure of count of non-hydrogen heteroatoms | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_dAlpha_B | A measure of count of hydrogen bond acceptor atoms and/or polar surface area | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_dBeta | A measure of relative unsaturation content | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_dBetaP | A measure of relative unsaturation content relative to molecular size | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_dEpsilon_A | A measure of contribution of unsaturation and electronegative atom count | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_dEpsilon_B | A measure of contribution of unsaturation | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_dEpsilon_C | A measure of contribution of electronegativity | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_dEpsilon_D | A measure of contribution of hydrogen bond donor atoms | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_dPsi_A | A measure of hydrogen bonding propensity of the molecules | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_dPsi_B | A measure of hydrogen bonding propensity of the molecules | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Epsilon_1 | A measure of electronegative atom count | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Epsilon_2 | A measure of electronegative atom count | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Epsilon_3 | A measure of electronegative atom count | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Epsilon_4 | A measure of electronegative atom count | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Epsilon_5 | A measure of electronegative atom count | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Eta | Composite index Eta | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Eta_B | Branching index EtaB | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Eta_B_RC | Branching index EtaB (with ring correction) | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Eta_F | Functionality index EtaF | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Eta_F_L | Local functionality contribution EtaF_local | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Eta_L | Local index Eta_local | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Eta_R | Composite index Eta for reference alkane | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Eta_R_L | Local index Eta_local for reference alkane | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_EtaP | Composite index Eta relative to molecular size | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_EtaP_B | Branching index EtaB relative to molecular size | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_EtaP_B_RC | Branching index EtaB (with ring correction) relative to molecular size | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_EtaP_F | Functionality index EtaF relative to molecular size | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_EtaP_F_L | Local functionality contribution EtaF_local relative to molecular size | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_EtaP_L | Local index Eta_local relative to molecular size | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Psi_1 | A measure of hydrogen bonding propensity of the molecules and/or polar surface area | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Shape_P | Shape index P | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Shape_X | Shape index X | Extended Topochemical Atom descriptor | NA |
| PaDEL | 2D | ETA_Shape_Y | Shape index Y | Extended Topochemical Atom descriptor | NA |
| RDKit | 2D | ExactMolWt | The molecule's exact molecular weight. | Molecular property descriptor | 194.094294308 |
| PaDEL | 2D | FMF | Complexity of a molecule | FMF descriptor | 0.214285714285714 |
| PaDEL | 3D | FNSA.1 | PNSA-1 / total molecular surface area | CPSA descriptor | 0.326063210478426 |
| PaDEL | 3D | FNSA.2 | PNSA-2 / total molecular surface area | CPSA descriptor | -0.402895829177923 |
| PaDEL | 3D | FNSA.3 | PNSA-3 / total molecular surface area | CPSA descriptor | -0.051182089293771 |
| RDKit | 2D | FpDensityMorgan1 | Morgan fingerprint density | Topological descriptor | 1.35714285714286 |
| RDKit | 2D | FpDensityMorgan2 | Morgan fingerprint density | Topological descriptor | 2 |
| RDKit | 2D | FpDensityMorgan3 | Morgan fingerprint density | Topological descriptor | 2.57142857142857 |
| PaDEL | 3D | FPSA.1 | PPSA-1 / total molecular surface area | CPSA descriptor | 0.673936789521574 |
| PaDEL | 3D | FPSA.2 | PPSA-2 / total molecular surface area | CPSA descriptor | 0.832741360883362 |
| PaDEL | 3D | FPSA.3 | PPSA-3 / total molecular surface area | CPSA descriptor | 0.047589170788224 |
| RDKit | 1D | fr_Ar_OH | Number of aromatic hydroxyl groups | Constitutional descriptor | 1 |
| RDKit | 1D | fr_benzene | Number of benzene rings | Constitutional descriptor | 1 |
| RDKit | 1D | fr_C_O | Number of carbonyl O | Constitutional descriptor | 1 |
| RDKit | 1D | fr_C_O_noCOO | Number of carbonyl O, excluding COOH | Constitutional descriptor | 1 |
| RDKit | 1D | fr_ester | Number of esters | Constitutional descriptor | 1 |
| RDKit | 1D | fr_ether | Number of ether oxygens | Constitutional descriptor | 1 |
| RDKit | 1D | fr_phenol | Number of phenols | Constitutional descriptor | 1 |
| RDKit | 1D | fr_phenol_noOrthoHbond | Number of phenolic OH excluding ortho intramolecular Hbond substituents | Constitutional descriptor | 1 |
| RDKit | 1D | fr_unbrch_alkane | Number of unbranched alkanes of at least 4 members | Constitutional descriptor | 1 |
| RDKit | 1D | FractionCSP3 | The fraction of C atoms that are SP3 hybridized. | Constitutional descriptor | 0.363636363636364 |
| PaDEL | 2D | fragC | Complexity of a system | PaDEL Fragment Complexity descriptor | 14.03 |
| PaDEL | 2D | GATS1c | Geary autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | 1.52802546122606 |
| PaDEL | 2D | GATS1e | Geary autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.816948809178548 |
| PaDEL | 2D | GATS1i | Geary autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 1.22847068938576 |
| PaDEL | 2D | GATS1m | Geary autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 0.878777207942708 |
| PaDEL | 2D | GATS1p | Geary autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 1.20451219542393 |
| PaDEL | 2D | GATS1v | Geary autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | 1.08103068842674 |
| PaDEL | 2D | GATS2c | Geary autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | 0.75897096819806 |
| PaDEL | 2D | GATS2e | Geary autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.709349087731309 |
| PaDEL | 2D | GATS2i | Geary autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 1.1613819268029 |
| PaDEL | 2D | GATS2m | Geary autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 0.897497659159582 |
| PaDEL | 2D | GATS2p | Geary autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 1.15526531339452 |
| PaDEL | 2D | GATS2v | Geary autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 1.08266099659585 |
| PaDEL | 2D | GATS3c | Geary autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | 0.933965998255396 |
| PaDEL | 2D | GATS3e | Geary autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.954317911209796 |
| PaDEL | 2D | GATS3i | Geary autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 1.06353450657141 |
| PaDEL | 2D | GATS3m | Geary autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 0.853412306548437 |
| PaDEL | 2D | GATS3p | Geary autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 1.03746602170017 |
| PaDEL | 2D | GATS3v | Geary autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 0.943191790697589 |
| PaDEL | 2D | GATS4c | Geary autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | 1.33955428051634 |
| PaDEL | 2D | GATS4e | Geary autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.59116282362133 |
| PaDEL | 2D | GATS4i | Geary autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 0.917129487528962 |
| PaDEL | 2D | GATS4m | Geary autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 1.10112474409694 |
| PaDEL | 2D | GATS4p | Geary autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 0.891054303084701 |
| PaDEL | 2D | GATS4v | Geary autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 0.889491567871562 |
| PaDEL | 2D | GATS5c | Geary autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | 1.50992230618092 |
| PaDEL | 2D | GATS5e | Geary autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.65607523877583 |
| PaDEL | 2D | GATS5i | Geary autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 0.759189390797189 |
| PaDEL | 2D | GATS5m | Geary autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 1.1290429001499 |
| PaDEL | 2D | GATS5p | Geary autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 0.745498434580734 |
| PaDEL | 2D | GATS5v | Geary autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 0.808963694837343 |
| PaDEL | 2D | GATS6c | Geary autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 0.446080813560236 |
| PaDEL | 2D | GATS6e | Geary autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.513512083327398 |
| PaDEL | 2D | GATS6i | Geary autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 1.16140095329293 |
| PaDEL | 2D | GATS6m | Geary autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 1.05888215203303 |
| PaDEL | 2D | GATS6p | Geary autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 1.19895449452394 |
| PaDEL | 2D | GATS6v | Geary autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 1.23942943152167 |
| PaDEL | 2D | GATS7c | Geary autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | 0.798300513767956 |
| PaDEL | 2D | GATS7e | Geary autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.921678225207054 |
| PaDEL | 2D | GATS7i | Geary autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 1.00864688616827 |
| PaDEL | 2D | GATS7m | Geary autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 1.17365764515296 |
| PaDEL | 2D | GATS7p | Geary autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 1.04372328116452 |
| PaDEL | 2D | GATS7v | Geary autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 1.14287838698005 |
| PaDEL | 2D | GATS8c | Geary autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | 0.56150846239501 |
| PaDEL | 2D | GATS8e | Geary autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.542945285140403 |
| PaDEL | 2D | GATS8i | Geary autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 1.17131815285813 |
| PaDEL | 2D | GATS8m | Geary autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 1.07559472823731 |
| PaDEL | 2D | GATS8p | Geary autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 1.20836334396072 |
| PaDEL | 2D | GATS8v | Geary autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | 1.24956262026338 |
| PaDEL | 3D | geomDiameter | Geometrical diameter | PaDEL Petitjean Shape Index descriptor | 11.8061112979677 |
| PaDEL | 3D | geomRadius | Geometrical radius (minimum geometric eccentricity) | PaDEL Petitjean Shape Index descriptor | 6.43888248844471 |
| PaDEL | 3D | geomShape | Petitjean geometric shape index | PaDEL Petitjean Shape Index descriptor | 0.833565268376157 |
| PaDEL | 2D | GGI1 | Topological charge index of order 1 | Topological Charge descriptor | 2.5 |
| PaDEL | 2D | GGI2 | Topological charge index of order 2 | Topological Charge descriptor | 1.55555555555556 |
| PaDEL | 2D | GGI3 | Topological charge index of order 3 | Topological Charge descriptor | 0.625 |
| PaDEL | 2D | GGI4 | Topological charge index of order 4 | Topological Charge descriptor | 0.462222222222222 |
| PaDEL | 2D | GGI5 | Topological charge index of order 5 | Topological Charge descriptor | 0.319444444444444 |
| PaDEL | 2D | GGI6 | Topological charge index of order 6 | Topological Charge descriptor | 0.101224489795918 |
| PaDEL | 2D | GGI7 | Topological charge index of order 7 | Topological Charge descriptor | 0.074652777777778 |
| PaDEL | 2D | GGI8 | Topological charge index of order 8 | Topological Charge descriptor | 0.057445200302343 |
| PaDEL | 2D | GGI9 | Topological charge index of order 9 | Topological Charge descriptor | 0.035625 |
| PaDEL | 2D | gmax | Maximum E-State | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | gmin | Minimum E-State | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 3D | GRAV.1 | Gravitational index of heavy atoms | Gravitational Index descriptor | 1129.88785734894 |
| PaDEL | 3D | GRAV.2 | Square root of gravitational index of heavy atoms | Gravitational Index descriptor | 33.613804565222 |
| PaDEL | 3D | GRAV.3 | Cube root of gravitational index of heavy atoms | Gravitational Index descriptor | 10.4154598023997 |
| PaDEL | 3D | GRAV.4 | Gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index descriptor | 2097.02951315381 |
| PaDEL | 3D | GRAV.5 | Square root of gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index descriptor | 45.7933348114528 |
| PaDEL | 3D | GRAV.6 | Cube root of gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index descriptor | 12.7997507950217 |
| PaDEL | 3D | GRAVH.1 | Gravitational index - hydrogens included | Gravitational Index descriptor | 1277.38410942612 |
| PaDEL | 3D | GRAVH.2 | Square root of hydrogen-included gravitational index | Gravitational Index descriptor | 35.7405107605657 |
| PaDEL | 3D | GRAVH.3 | Cube root of hydrogen-included gravitational index | Gravitational Index descriptor | 10.85026894341 |
| RDKit | 2D | HallKierAlpha | The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991). | Topological descriptor | -1.51 |
| Pybel | 1D | HBA1 | Number of Hydrogen Bond Acceptors 1 (JoelLib) | Constitutional descriptor | 17 |
| Pybel | 1D | HBA2 | Number of Hydrogen Bond Acceptors 2 (JoelLib) | Constitutional descriptor | 3 |
| Pybel | 1D | HBD | Number of Hydrogen Bond Donors (JoelLib) | Constitutional descriptor | 1 |
| RDKit | 1D | HeavyAtomCount | Number of heavy atoms of a molecule. | Constitutional descriptor | 14 |
| RDKit | 1D | HeavyAtomMolWt | The average molecular weight of the molecule ignoring hydrogens | Constitutional descriptor | 180.118 |
| PaDEL | 2D | hmax | Maximum H E-State | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | hmin | Minimum H E-State | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | HybRatio | Fraction of sp3 carbons to sp2 carbons | Hybridization Ratio descriptor | 0.363636363636364 |
| PaDEL | 2D | IC0 | Information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 1.37479762862974 |
| PaDEL | 2D | IC1 | Information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 3.14559331445115 |
| PaDEL | 2D | IC2 | Information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 3.85182322555177 |
| PaDEL | 2D | IC3 | Information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 4.28039465412319 |
| PaDEL | 2D | IC4 | Information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 4.35182322555177 |
| PaDEL | 2D | IC5 | Information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 4.28039465412319 |
| RDKit | 3D | InertialShapeFactor | Inertial shape factor | Geometrical descriptor | 0.003960369206951 |
| RDKit | 2D | Ipc | the information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule. | Topological descriptor | 1497.178752258 |
| PaDEL | 2D | JGI1 | Mean topological charge index of order 1 | Topological Charge descriptor | 0.178571428571429 |
| PaDEL | 2D | JGI2 | Mean topological charge index of order 2 | Topological Charge descriptor | 0.091503267973856 |
| PaDEL | 2D | JGI3 | Mean topological charge index of order 3 | Topological Charge descriptor | 0.0390625 |
| PaDEL | 2D | JGI4 | Mean topological charge index of order 4 | Topological Charge descriptor | 0.038518518518519 |
| PaDEL | 2D | JGI5 | Mean topological charge index of order 5 | Topological Charge descriptor | 0.031944444444444 |
| PaDEL | 2D | JGI6 | Mean topological charge index of order 6 | Topological Charge descriptor | 0.01124716553288 |
| PaDEL | 2D | JGI7 | Mean topological charge index of order 7 | Topological Charge descriptor | 0.01244212962963 |
| PaDEL | 2D | JGI8 | Mean topological charge index of order 8 | Topological Charge descriptor | 0.014361300075586 |
| PaDEL | 2D | JGI9 | Mean topological charge index of order 9 | Topological Charge descriptor | 0.0178125 |
| PaDEL | 2D | JGT | Global topological charge index | Topological Charge descriptor | 0.435463254746343 |
| RDKit | 2D | Kappa1 | Hall-Kier Kappa1 value | Topological descriptor | 10.570064051241 |
| RDKit | 2D | Kappa2 | Hall-Kier Kappa2 value | Topological descriptor | 5.26948496312205 |
| RDKit | 2D | Kappa3 | Hall-Kier Kappa2 value | Topological descriptor | 3.08836266807366 |
| PaDEL | 3D | Ke | K global shape index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.796397912270114 |
| PaDEL | 3D | Ki | K global shape index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.792863160815292 |
| PaDEL | 2D | Kier1 | First kappa shape index | KappaShape Indices descriptor | 12.0714285714286 |
| PaDEL | 2D | Kier2 | Second kappa shape index | KappaShape Indices descriptor | 6.47750865051903 |
| PaDEL | 2D | Kier3 | Third kappa (κ) shape index | KappaShape Indices descriptor | 4.38781163434903 |
| PaDEL | 3D | Km | K global shape index / weighted by relative mass | PaDEL WHIM descriptor | 0.830658542958014 |
| PaDEL | 3D | Kp | K global shape index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.825380512924419 |
| PaDEL | 3D | Ks | K global shape index / weighted by relative I-state | PaDEL WHIM descriptor | 0.795386706097578 |
| PaDEL | 3D | Ku | K global shape index / unweighted | PaDEL WHIM descriptor | 0.797933365215156 |
| PaDEL | 3D | Kv | K global shape index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.829288571998605 |
| PaDEL | 3D | L1e | 1st component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 13.2158881339614 |
| PaDEL | 3D | L1i | 1st component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 13.5244196776577 |
| PaDEL | 3D | L1m | 1st component size directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 11.4054193442072 |
| PaDEL | 3D | L1p | 1st component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 12.4737354797142 |
| PaDEL | 3D | L1s | 1st component size directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 13.2915195596101 |
| PaDEL | 3D | L1u | 1st component size directional WHIM index / unweighted | PaDEL WHIM descriptor | 13.355995415329 |
| PaDEL | 3D | L1v | 1st component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 12.0817188846163 |
| PaDEL | 3D | L2e | 2nd component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 1.74023970071148 |
| PaDEL | 3D | L2i | 2nd component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 1.79864502602393 |
| PaDEL | 3D | L2m | 2nd component size directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 1.33021160073888 |
| PaDEL | 3D | L2p | 2nd component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 1.39810060371927 |
| PaDEL | 3D | L2s | 2nd component size directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 1.76082644584541 |
| PaDEL | 3D | L2u | 2nd component size directional WHIM index / unweighted | PaDEL WHIM descriptor | 1.73103448577147 |
| PaDEL | 3D | L2v | 2nd component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 1.34783164316895 |
| PaDEL | 3D | L3e | 3rd component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.335344030033155 |
| PaDEL | 3D | L3i | 3rd component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.368177905237319 |
| PaDEL | 3D | L3m | 3rd component size directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.121257929249959 |
| PaDEL | 3D | L3p | 3rd component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.245319734926055 |
| PaDEL | 3D | L3s | 3rd component size directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.338640520473319 |
| PaDEL | 3D | L3u | 3rd component size directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.348271833108732 |
| PaDEL | 3D | L3v | 3rd component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.203740774551671 |
| RDKit | 2D | LabuteASA | Labute's Approximate Surface Area (ASA from MOE) | MOE-type descriptor | 83.3254147732267 |
| PaDEL | 2D | LipoaffinityIndex | Lipoaffinity index | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 3D | LOBMAX | The maximum L/B ratio | Length Over Breadth descriptor | 2.21718787628582 |
| PaDEL | 3D | LOBMIN | The L/B ratio for the rotation that results in the minimum area | Length Over Breadth descriptor | 2.21718787628582 |
| Pybel | 2D | logP | octanol/water partition coefficient | Molecular property descriptor | 2.3491 |
| PaDEL | 2D | Mare | Mean atomic Allred-Rochow electronegativities (scaled on carbon atom) | Constitutional descriptor | 0.982857142857142 |
| PaDEL | 2D | MATS1c | Moran autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | -0.605773355628262 |
| PaDEL | 2D | MATS1e | Moran autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.063234637824447 |
| PaDEL | 2D | MATS1i | Moran autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | -0.032528746907989 |
| PaDEL | 2D | MATS1m | Moran autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | -0.003335639668556 |
| PaDEL | 2D | MATS1p | Moran autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | -0.025027907873893 |
| PaDEL | 2D | MATS1v | Moran autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | -0.005257839490429 |
| PaDEL | 2D | MATS2c | Moran autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | 0.059110479783287 |
| PaDEL | 2D | MATS2e | Moran autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.139266719912907 |
| PaDEL | 2D | MATS2i | Moran autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | -0.088720235014521 |
| PaDEL | 2D | MATS2m | Moran autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 0.02149659952459 |
| PaDEL | 2D | MATS2p | Moran autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | -0.089478589474502 |
| PaDEL | 2D | MATS2v | Moran autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | -0.064852566757937 |
| PaDEL | 2D | MATS3c | Moran autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | 0.075643601086056 |
| PaDEL | 2D | MATS3e | Moran autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.032666161069645 |
| PaDEL | 2D | MATS3i | Moran autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | -0.09815522653104 |
| PaDEL | 2D | MATS3m | Moran autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 0.106562759795682 |
| PaDEL | 2D | MATS3p | Moran autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | -0.069297628040599 |
| PaDEL | 2D | MATS3v | Moran autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 0.028502605004259 |
| PaDEL | 2D | MATS4c | Moran autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | -0.049568301270639 |
| PaDEL | 2D | MATS4e | Moran autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.224224132195078 |
| PaDEL | 2D | MATS4i | Moran autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | -0.014743930485994 |
| PaDEL | 2D | MATS4m | Moran autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | -0.054797809417865 |
| PaDEL | 2D | MATS4p | Moran autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | -0.003762241617647 |
| PaDEL | 2D | MATS4v | Moran autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 0.005703527388333 |
| PaDEL | 2D | MATS5c | Moran autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | -0.2876508691524 |
| PaDEL | 2D | MATS5e | Moran autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.280451654362964 |
| PaDEL | 2D | MATS5i | Moran autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 0.164229603215917 |
| PaDEL | 2D | MATS5m | Moran autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | -0.085332515782761 |
| PaDEL | 2D | MATS5p | Moran autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 0.159897685582899 |
| PaDEL | 2D | MATS5v | Moran autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 0.093732685162449 |
| PaDEL | 2D | MATS6c | Moran autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 0.546286864990458 |
| PaDEL | 2D | MATS6e | Moran autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.43617662617874 |
| PaDEL | 2D | MATS6i | Moran autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | -0.135041770954778 |
| PaDEL | 2D | MATS6m | Moran autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | -0.11929385756027 |
| PaDEL | 2D | MATS6p | Moran autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | -0.180691313835439 |
| PaDEL | 2D | MATS6v | Moran autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | -0.255506212704502 |
| PaDEL | 2D | MATS7c | Moran autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | -0.228765077266428 |
| PaDEL | 2D | MATS7e | Moran autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.135412588896247 |
| PaDEL | 2D | MATS7i | Moran autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | -0.050249669688176 |
| PaDEL | 2D | MATS7m | Moran autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | -0.24675417976567 |
| PaDEL | 2D | MATS7p | Moran autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | -0.07606394231576 |
| PaDEL | 2D | MATS7v | Moran autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | -0.166697113914408 |
| PaDEL | 2D | MATS8c | Moran autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | -0.046159364371264 |
| PaDEL | 2D | MATS8e | Moran autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.007467080908653 |
| PaDEL | 2D | MATS8i | Moran autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | -0.221535024741653 |
| PaDEL | 2D | MATS8m | Moran autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | -0.189584231009822 |
| PaDEL | 2D | MATS8p | Moran autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | -0.234265992989316 |
| PaDEL | 2D | MATS8v | Moran autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | -0.248647016748347 |
| PaDEL | 2D | maxaaaC | Maximum atom-type E-State: ::C: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxaaCH | Maximum atom-type E-State: :CH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxaaN | Maximum atom-type E-State: :N: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxaaNH | Maximum atom-type E-State: :NH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxaaO | Maximum atom-type E-State: :O: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxaaS | Maximum atom-type E-State: aSa | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxaasC | Maximum atom-type E-State: :C:- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxaaSe | Maximum atom-type E-State: aSea | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxaasN | Maximum atom-type E-State: :N:- | Electrotopological State Atom Type descriptor | NA |
| RDKit | 2D | MaxAbsEStateIndex | Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) | Topological descriptor | 11.3269397203326 |
| RDKit | 2D | MaxAbsPartialCharge | Returns molecular charge descriptors | Topological descriptor | 0.507966178785433 |
| PaDEL | 2D | maxaOm | Maximum atom-type E-State: :O-0.5 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxdCH2 | Maximum atom-type E-State: =CH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxddC | Maximum atom-type E-State: =C= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxddsAs | Maximum atom-type E-State: -=As= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxddsN | Maximum atom-type E-State: -N<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxddsP | Maximum atom-type E-State: -=P= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxddssS | Maximum atom-type E-State: >S== | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxddssSe | Maximum atom-type E-State: -=Se=- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | MAXDN | Maximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777. | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | MAXDN2 | Maximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777. | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxdNH | Maximum atom-type E-State: =NH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxdO | Maximum atom-type E-State: =O | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | MAXDP | Maximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777. | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | MAXDP2 | Maximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777. | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxdS | Maximum atom-type E-State: =S | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxdsCH | Maximum atom-type E-State: =CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxdSe | Maximum atom-type E-State: =Se | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxdsN | Maximum atom-type E-State: =N- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxdssC | Maximum atom-type E-State: =C< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxdssS | Maximum atom-type E-State: >S= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxdsssAs | Maximum atom-type E-State: ->As= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxdssSe | Maximum atom-type E-State: >Se= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxdsssP | Maximum atom-type E-State: ->P= | Electrotopological State Atom Type descriptor | NA |
| RDKit | 2D | MaxEStateIndex | Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) | Topological descriptor | 11.3269397203326 |
| PaDEL | 2D | maxHaaCH | Maximum atom-type H E-State: :CH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHaaNH | Maximum atom-type H E-State: :NH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHAvin | Maximum atom-type H E-State: HÂ on C vinyl bonded to C aromatic | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHBa | Maximum E-States for (strong) Hydrogen Bond acceptors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHBd | Maximum E-States for (strong) Hydrogen Bond donors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHBint10 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 10 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHBint2 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHBint3 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHBint4 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHBint5 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 5 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHBint6 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 6 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHBint7 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 7 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHBint8 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 8 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHBint9 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 9 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHCHnX | Maximum atom-type H E-State: CHnX | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHCsats | Maximum atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHCsatu | Maximum atom-type H E-State: HÂ on C sp3 bonded to unsaturated C | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHdCH2 | Maximum atom-type H E-State: =CH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHdNH | Maximum atom-type H E-State: =NH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHdsCH | Maximum atom-type H E-State: =CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHmisc | Maximum atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHother | Maximum atom-type H E-State: HÂ on aaCH, dCH2 or dsCH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHsNH2 | Maximum atom-type H E-State: -NH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHsNH3p | Maximum atom-type H E-State: -NH3+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHsOH | Maximum atom-type H E-State: -OH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHsSH | Maximum atom-type H E-State: -SH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHssNH | Maximum atom-type H E-State: -NH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHssNH2p | Maximum atom-type H E-State: -NH2-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHsssNHp | Maximum atom-type H E-State: >NH-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxHtCH | Maximum atom-type H E-State: #CH | Electrotopological State Atom Type descriptor | NA |
| RDKit | 2D | MaxPartialCharge | Returns molecular charge descriptors | Topological descriptor | 0.337621843813561 |
| PaDEL | 2D | maxsAsH2 | Maximum atom-type E-State: -AsH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsBH2 | Maximum atom-type E-State: -BH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsBr | Maximum atom-type E-State: -Br | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsCH3 | Maximum atom-type E-State: -CH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsCl | Maximum atom-type E-State: -Cl | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsF | Maximum atom-type E-State: -F | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsGeH3 | Maximum atom-type E-State: -GeH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsI | Maximum atom-type E-State: -I | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsLi | Maximum atom-type E-State: -Li | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxSm | Maximum atom-type E-State: -S- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsNH2 | Maximum atom-type E-State: -NH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsNH3p | Maximum atom-type E-State: -NH3+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsOH | Maximum atom-type E-State: -OH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsOm | Maximum atom-type E-State: -O- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsPbH3 | Maximum atom-type E-State: -PbH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsPH2 | Maximum atom-type E-State: -PH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssAsH | Maximum atom-type E-State: -AsH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssBe | Maximum atom-type E-State: -Be- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssBH | Maximum atom-type E-State: -BH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssCH2 | Maximum atom-type E-State: -CH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsSeH | Maximum atom-type E-State: -SeH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssGeH2 | Maximum atom-type E-State: -GeH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsSH | Maximum atom-type E-State: -SH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsSiH3 | Maximum atom-type E-State: -SiH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssNH | Maximum atom-type E-State: -NH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssNH2p | Maximum atom-type E-State: -NH2-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsSnH3 | Maximum atom-type E-State: -SnH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssO | Maximum atom-type E-State: -O- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssPbH2 | Maximum atom-type E-State: -PbH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssPH | Maximum atom-type E-State: -PH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssS | Maximum atom-type E-State: -S- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsssAs | Maximum atom-type E-State: >As- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsssB | Maximum atom-type E-State: -B< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsssCH | Maximum atom-type E-State: >CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssSe | Maximum atom-type E-State: -Se- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsssGeH | Maximum atom-type E-State: >GeH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssSiH2 | Maximum atom-type E-State: -SiH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsssN | Maximum atom-type E-State: >N- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssSnH2 | Maximum atom-type E-State: -SnH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsssNHp | Maximum atom-type E-State: >NH-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsssP | Maximum atom-type E-State: >P- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsssPbH | Maximum atom-type E-State: >PbH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssssBem | Maximum atom-type E-State: >Be<-2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssssBm | Maximum atom-type E-State: >B<- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssssC | Maximum atom-type E-State: >C< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssssGe | Maximum atom-type E-State: >Ge< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsssSiH | Maximum atom-type E-State: >SiH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsssSnH | Maximum atom-type E-State: >SnH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssssNp | Maximum atom-type E-State: >N<+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssssPb | Maximum atom-type E-State: >Pb< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsssssAs | Maximum atom-type E-State: ->As< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssssSi | Maximum atom-type E-State: >Si< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssssSn | Maximum atom-type E-State: >Sn< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxsssssP | Maximum atom-type E-State: ->P< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssssssS | Maximum atom-type E-State: >S<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxssssssSe | Maximum atom-type E-State: >Se<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxtCH | Maximum atom-type E-State: #CH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxtN | Maximum atom-type E-State: #N | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxtsC | Maximum atom-type E-State: #C- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxwHBa | Maximum E-States for weak Hydrogen Bond acceptors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | maxwHBd | Maximum E-States for weak Hydrogen Bond donors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | McGowan_Volume | McGowan characteristic volume | McGowan Volume descriptor | 1.554 |
| PaDEL | 2D | MDEC.12 | Molecular distance edge between all primary and secondary carbons | MDE descriptor | 1.71573923322276 |
| PaDEL | 2D | MDEC.13 | Molecular distance edge between all primary and tertiary carbons | MDE descriptor | 0.464158883361278 |
| PaDEL | 2D | MDEC.22 | Molecular distance edge between all secondary carbons | MDE descriptor | 6.52520088260998 |
| PaDEL | 2D | MDEC.23 | Molecular distance edge between all secondary and tertiary carbons | MDE descriptor | 8.31898843961901 |
| PaDEL | 2D | MDEC.33 | Molecular distance edge between all tertiary carbons | MDE descriptor | 1.31037069710445 |
| PaDEL | 2D | MDEO.11 | Molecular distance edge between all primary oxygens | MDE descriptor | 0.166666666666667 |
| PaDEL | 2D | MDEO.12 | Molecular distance edge between all primary and secondary oxygens | MDE descriptor | 0.577350269189626 |
| PaDEL | 2D | meanI | Mean intrinsic state values I | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | Mi | Mean first first ionization potentials (scaled on carbon atom) | Constitutional descriptor | 7.59400453378956 |
| PaDEL | 2D | MIC0 | Modified information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 12.380753623347 |
| PaDEL | 2D | MIC1 | Modified information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 27.7237497476684 |
| PaDEL | 2D | MIC2 | Modified information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 30.7909719949942 |
| PaDEL | 2D | MIC3 | Modified information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 32.7932077184227 |
| PaDEL | 2D | MIC4 | Modified information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 32.0800398658513 |
| PaDEL | 2D | MIC5 | Modified information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 32.0080523635656 |
| PaDEL | 2D | minaaaC | Minimum atom-type E-State: ::C: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minaaCH | Minimum atom-type E-State: :CH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minaaN | Minimum atom-type E-State: :N: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minaaNH | Minimum atom-type E-State: :NH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minaaO | Minimum atom-type E-State: :O: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minaaS | Minimum atom-type E-State: aSa | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minaasC | Minimum atom-type E-State: :C:- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minaaSe | Minimum atom-type E-State: aSea | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minaasN | Minimum atom-type E-State: :N:- | Electrotopological State Atom Type descriptor | NA |
| RDKit | 2D | MinAbsEStateIndex | Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) | Topological descriptor | 0.148248325564794 |
| RDKit | 2D | MinAbsPartialCharge | Returns molecular charge descriptors | Topological descriptor | 0.337621843813561 |
| PaDEL | 2D | minaOm | Minimum atom-type E-State: :O-0.5 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mindCH2 | Minimum atom-type E-State: =CH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minddC | Minimum atom-type E-State: =C= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minddsAs | Minimum atom-type E-State: -=As= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minddsN | Minimum atom-type E-State: -N<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minddsP | Minimum atom-type E-State: -=P= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minddssS | Minimum atom-type E-State: >S== | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minddssSe | Minimum atom-type E-State: -=Se=- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mindNH | Minimum atom-type E-State: =NH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mindO | Minimum atom-type E-State: =O | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mindS | Minimum atom-type E-State: =S | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mindsCH | Minimum atom-type E-State: =CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mindSe | Minimum atom-type E-State: =Se | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mindsN | Minimum atom-type E-State: =N- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mindssC | Minimum atom-type E-State: =C< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mindssS | Minimum atom-type E-State: >S= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mindsssAs | Minimum atom-type E-State: ->As= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mindssSe | Minimum atom-type E-State: >Se= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mindsssP | Minimum atom-type E-State: ->P= | Electrotopological State Atom Type descriptor | NA |
| RDKit | 2D | MinEStateIndex | Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) | Topological descriptor | -0.334768518518518 |
| PaDEL | 2D | minHaaCH | Minimum atom-type H E-State: :CH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHaaNH | Minimum atom-type H E-State: :NH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHAvin | Minimum atom-type H E-State: HÂ on C vinyl bonded to C aromatic | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHBa | Minimum E-States for (strong) Hydrogen Bond acceptors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHBd | Minimum E-States for (strong) Hydrogen Bond donors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHBint10 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 10 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHBint2 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHBint3 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHBint4 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHBint5 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 5 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHBint6 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 6 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHBint7 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 7 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHBint8 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 8 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHBint9 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 9 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHCHnX | Minimum atom-type H E-State: CHnX | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHCsats | Minimum atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHCsatu | Minimum atom-type H E-State: HÂ on C sp3 bonded to unsaturated C | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHdCH2 | Minimum atom-type H E-State: =CH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHdNH | Minimum atom-type H E-State: =NH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHdsCH | Minimum atom-type H E-State: =CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHmisc | Minimum atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHother | Minimum atom-type H E-State: HÂ on aaCH, dCH2 or dsCH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHsNH2 | Minimum atom-type H E-State: -NH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHsNH3p | Minimum atom-type H E-State: -NH3+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHsOH | Minimum atom-type H E-State: -OH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHsSH | Minimum atom-type H E-State: -SH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHssNH | Minimum atom-type H E-State: -NH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHssNH2p | Minimum atom-type H E-State: -NH2-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHsssNHp | Minimum atom-type H E-State: >NH-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minHtCH | Minimum atom-type H E-State: #CH | Electrotopological State Atom Type descriptor | NA |
| RDKit | 2D | MinPartialCharge | Returns molecular charge descriptors | Topological descriptor | -0.507966178785433 |
| PaDEL | 2D | minsAsH2 | Minimum atom-type E-State: -AsH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsBH2 | Minimum atom-type E-State: -BH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsBr | Minimum atom-type E-State: -Br | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsCH3 | Minimum atom-type E-State: -CH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsCl | Minimum atom-type E-State: -Cl | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsF | Minimum atom-type E-State: -F | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsGeH3 | Minimum atom-type E-State: -GeH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsI | Minimum atom-type E-State: -I | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsLi | Minimum atom-type E-State: -Li | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minSm | Minimum atom-type E-State: -S- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsNH2 | Minimum atom-type E-State: -NH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsNH3p | Minimum atom-type E-State: -NH3+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsOH | Minimum atom-type E-State: -OH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsOm | Minimum atom-type E-State: -O- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsPbH3 | Minimum atom-type E-State: -PbH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsPH2 | Minimum atom-type E-State: -PH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssAsH | Minimum atom-type E-State: -AsH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssBe | Minimum atom-type E-State: -Be- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssBH | Minimum atom-type E-State: -BH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssCH2 | Minimum atom-type E-State: -CH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsSeH | Minimum atom-type E-State: -SeH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssGeH2 | Minimum atom-type E-State: -GeH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsSH | Minimum atom-type E-State: -SH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsSiH3 | Minimum atom-type E-State: -SiH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssNH | Minimum atom-type E-State: -NH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssNH2p | Minimum atom-type E-State: -NH2-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsSnH3 | Minimum atom-type E-State: -SnH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssO | Minimum atom-type E-State: -O- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssPbH2 | Minimum atom-type E-State: -PbH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssPH | Minimum atom-type E-State: -PH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssS | Minimum atom-type E-State: -S- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsssAs | Minimum atom-type E-State: >As- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsssB | Minimum atom-type E-State: -B< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsssCH | Minimum atom-type E-State: >CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssSe | Minimum atom-type E-State: -Se- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsssGeH | Minimum atom-type E-State: >GeH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssSiH2 | Minimum atom-type E-State: -SiH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsssN | Minimum atom-type E-State: >N- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssSnH2 | Minimum atom-type E-State: -SnH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsssNHp | Minimum atom-type E-State: >NH-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsssP | Minimum atom-type E-State: >P- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsssPbH | Minimum atom-type E-State: >PbH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssssBem | Minimum atom-type E-State: >Be<-2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssssBm | Minimum atom-type E-State: >B<- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssssC | Minimum atom-type E-State: >C< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssssGe | Minimum atom-type E-State: >Ge< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsssSiH | Minimum atom-type E-State: >SiH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsssSnH | Minimum atom-type E-State: >SnH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssssNp | Minimum atom-type E-State: >N<+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssssPb | Minimum atom-type E-State: >Pb< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsssssAs | Minimum atom-type E-State: ->As< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssssSi | Minimum atom-type E-State: >Si< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssssSn | Minimum atom-type E-State: >Sn< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minsssssP | Minimum atom-type E-State: ->P< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssssssS | Minimum atom-type E-State: >S<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minssssssSe | Minimum atom-type E-State: >Se<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mintCH | Minimum atom-type E-State: #CH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mintN | Minimum atom-type E-State: #N | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | mintsC | Minimum atom-type E-State: #C- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minwHBa | Minimum E-States for weak Hydrogen Bond acceptors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | minwHBd | Minimum E-States for weak Hydrogen Bond donors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | MLFER_A | Overall or summation solute hydrogen bond acidity | MLFER descriptor | 0.546 |
| PaDEL | 2D | MLFER_BH | Overall or summation solute hydrogen bond basicity | MLFER descriptor | 0.768 |
| PaDEL | 2D | MLFER_BO | Overall or summation solute hydrogen bond basicity | MLFER descriptor | 0.765 |
| PaDEL | 2D | MLFER_E | Excessive molar refraction | MLFER descriptor | 0.877 |
| PaDEL | 2D | MLFER_L | Solute gas-hexadecane partition coefficient | MLFER descriptor | 6.833 |
| PaDEL | 2D | MLFER_S | Combined dipolarity/polarizability | MLFER descriptor | 1.282 |
| PaDEL | 2D | MLogP | Mannhold LogP | Mannhold LogP descriptor | 2.34 |
| RDKit | 2D | MolLogP | Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999) | Molecular property descriptor | 2.3491 |
| RDKit | 2D | MolMR | Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999) | Molecular property descriptor | 53.2973 |
| RDKit | 2D | MolWt | The average molecular weight of the molecule | Molecular property descriptor | 194.23 |
| PaDEL | 3D | MOMI.R | Radius of gyration | Moment Of Inertia descriptor | 5.95271128196056 |
| PaDEL | 3D | MOMI.X | Moment of inertia along X axis | Moment Of Inertia descriptor | 2311.2776124591 |
| PaDEL | 3D | MOMI.XY | X/Y | Moment Of Inertia descriptor | 1.10791945850965 |
| PaDEL | 3D | MOMI.XZ | X/Z | Moment Of Inertia descriptor | 8.5004187067729 |
| PaDEL | 3D | MOMI.Y | Moment of inertia along Y axis | Moment Of Inertia descriptor | 2086.14226847156 |
| PaDEL | 3D | MOMI.YZ | Y/Z | Moment Of Inertia descriptor | 7.67241575322403 |
| PaDEL | 3D | MOMI.Z | Moment of inertia along Z axis | Moment Of Inertia descriptor | 271.901619459938 |
| PaDEL | 2D | Mp | Mean atomic polarizabilities (scaled on carbon atom) | Constitutional descriptor | 0.64395 |
| PaDEL | 2D | MPC10 | Molecular path count of order 10 | Path Count descriptor | 6 |
| PaDEL | 2D | MPC2 | Molecular path count of order 2 | Path Count descriptor | 17 |
| PaDEL | 2D | MPC3 | Molecular path count of order 3 | Path Count descriptor | 19 |
| PaDEL | 2D | MPC4 | Molecular path count of order 4 | Path Count descriptor | 20 |
| PaDEL | 2D | MPC5 | Molecular path count of order 5 | Path Count descriptor | 23 |
| PaDEL | 2D | MPC6 | Molecular path count of order 6 | Path Count descriptor | 20 |
| PaDEL | 2D | MPC7 | Molecular path count of order 7 | Path Count descriptor | 14 |
| PaDEL | 2D | MPC8 | Molecular path count of order 8 | Path Count descriptor | 10 |
| PaDEL | 2D | MPC9 | Molecular path count of order 9 | Path Count descriptor | 8 |
| PaDEL | 2D | Mpe | Mean atomic Pauling electronegativities (scaled on carbon atom) | Constitutional descriptor | 0.968767507002801 |
| Pybel | 2D | MR | molar refractivity | Molecular property descriptor | 54.1655 |
| PaDEL | 2D | Mse | Mean atomic Sanderson electronegativities (scaled on carbon atom) | Constitutional descriptor | 1.0073873686401 |
| PaDEL | 2D | Mv | Mean atomic van der Waals volumes (scaled on carbon atom) | Constitutional descriptor | 0.604899712133989 |
| PaDEL | 2D | MW | Molecular weight | PaDEL Weight descriptor | 194.094294308 |
| Pybel | 2D | MW | Molecular weight | PaDEL Weight descriptor | 194.22706 |
| PaDEL | 2D | MWC10 | Molecular walk count of order 10 | WalkCount descriptor | 10.5279543127912 |
| PaDEL | 2D | MWC2 | Molecular walk count of order 2 | WalkCount descriptor | 4.14313472639153 |
| PaDEL | 2D | MWC3 | Molecular walk count of order 3 | WalkCount descriptor | 4.90527477843843 |
| PaDEL | 2D | MWC4 | Molecular walk count of order 4 | WalkCount descriptor | 5.70044357339069 |
| PaDEL | 2D | MWC5 | Molecular walk count of order 5 | WalkCount descriptor | 6.49072353450251 |
| PaDEL | 2D | MWC6 | Molecular walk count of order 6 | WalkCount descriptor | 7.29641326877392 |
| PaDEL | 2D | MWC7 | Molecular walk count of order 7 | WalkCount descriptor | 8.09712193091871 |
| PaDEL | 2D | MWC8 | Molecular walk count of order 8 | WalkCount descriptor | 8.9082888855571 |
| PaDEL | 2D | MWC9 | Molecular walk count of order 9 | WalkCount descriptor | 9.71383922035571 |
| PaDEL | 2D | n6Ring | Number of 6-membered rings | Ring Count descriptor | 1 |
| PaDEL | 2D | naaaC | Count of atom-type E-State: ::C: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naaCH | Count of atom-type E-State: :CH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naaN | Count of atom-type E-State: :N: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naaNH | Count of atom-type E-State: :NH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naaO | Count of atom-type E-State: :O: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naaS | Count of atom-type E-State: aSa | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naasC | Count of atom-type E-State: :C:- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naaSe | Count of atom-type E-State: aSea | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naasN | Count of atom-type E-State: :N:- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naOm | Count of atom-type E-State: :O-0.5 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nAtom | Number of atoms | Atom Count descriptor | 28 |
| PaDEL | 2D | nAtomLAC | Number of atoms in the longest aliphatic chain | Longest Aliphatic Chain descriptor | 4 |
| PaDEL | 2D | nAtomLC | Number of atoms in the largest chain | Largest Chain descriptor | 7 |
| PaDEL | 2D | nAtomP | Number of atoms in the largest pi system | Largest Pi System descriptor | 10 |
| PaDEL | 2D | nBonds | Number of bonds | PaDEL Bond Count descriptor | 14 |
| PaDEL | 2D | nBonds2 | Total number of bonds (including bonds to hydrogens) | PaDEL Bond Count descriptor | 28 |
| PaDEL | 2D | nBondsD | Number of double bonds | PaDEL Bond Count descriptor | 4 |
| PaDEL | 2D | nBondsD2 | Total number of double bonds | PaDEL Bond Count descriptor | 4 |
| PaDEL | 2D | nBondsM | Total number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5). | PaDEL Bond Count descriptor | 4 |
| PaDEL | 2D | nBondsS | Number of single bonds (including bonds with hydrogen) | PaDEL Bond Count descriptor | 24 |
| PaDEL | 2D | nBondsS2 | Total number of single bonds | PaDEL Bond Count descriptor | 24 |
| PaDEL | 2D | nBondsS3 | Total number of single bonds | PaDEL Bond Count descriptor | 10 |
| PaDEL | 2D | nC | Number of carbon atoms | Atom Count descriptor | 11 |
| PaDEL | 2D | ndCH2 | Count of atom-type E-State: =CH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nddC | Count of atom-type E-State: =C= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nddsAs | Count of atom-type E-State: -=As= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nddsN | Count of atom-type E-State: -N<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nddsP | Count of atom-type E-State: -=P= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nddssS | Count of atom-type E-State: >S== | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nddssSe | Count of atom-type E-State: -=Se=- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndNH | Count of atom-type E-State: =NH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndO | Count of atom-type E-State: =O | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndS | Count of atom-type E-State: =S | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndsCH | Count of atom-type E-State: =CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndSe | Count of atom-type E-State: =Se | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndsN | Count of atom-type E-State: =N- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndssC | Count of atom-type E-State: =C< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndssS | Count of atom-type E-State: >S= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndsssAs | Count of atom-type E-State: ->As= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndssSe | Count of atom-type E-State: >Se= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndsssP | Count of atom-type E-State: ->P= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nH | Number of hydrogen atoms | Atom Count descriptor | 14 |
| PaDEL | 2D | nHaaCH | Count of atom-type H E-State: :CH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHaaNH | Count of atom-type H E-State: :NH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHAvin | Count of atom-type H E-State: HÂ on C vinyl bonded to C aromatic | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBa | Count of E-States for (strong) Hydrogen Bond acceptors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBAcc | Number of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm) | PaDEL HBond Acceptor Count descriptor | 3 |
| PaDEL | 2D | nHBAcc_Lipinski | Number of hydrogen bond acceptors | PaDEL HBond Acceptor Count descriptor | 3 |
| PaDEL | 2D | nHBAcc2 | Number of hydrogen bond acceptors | PaDEL HBond Acceptor Count descriptor | 3 |
| PaDEL | 2D | nHBAcc3 | Number of hydrogen bond acceptors | PaDEL HBond Acceptor Count descriptor | 3 |
| PaDEL | 2D | nHBd | Count of E-States for (strong) Hydrogen Bond donors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBDon | Number of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm) | PaDEL HBond Donor Count descriptor | 1 |
| PaDEL | 2D | nHBDon_Lipinski | Number of hydrogen bond donors (using Lipinski's definition: Any OH or NH. Each available hydrogen atom is counted as one hydrogen bond donor) | PaDEL HBond Donor Count descriptor | 1 |
| PaDEL | 2D | nHBint10 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 10 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBint2 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBint3 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBint4 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBint5 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 5 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBint6 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 6 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBint7 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 7 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBint8 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 8 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBint9 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 9 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHCHnX | Count of atom-type H E-State: CHnX | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHCsats | Count of atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHCsatu | Count of atom-type H E-State: HÂ on C sp3 bonded to unsaturated C | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHdCH2 | Count of atom-type H E-State: =CH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHdNH | Count of atom-type H E-State: =NH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHdsCH | Count of atom-type H E-State: =CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHeavyAtom | Number of heavy atoms (i.e. not hydrogen) | Atom Count descriptor | 14 |
| PaDEL | 2D | nHmisc | Count of atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | NA |
| RDKit | 1D | NHOHCount | Number of NHs or OHs | Constitutional descriptor | 1 |
| PaDEL | 2D | nHother | Count of atom-type H E-State: HÂ on aaCH, dCH2 or dsCH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHsNH2 | Count of atom-type H E-State: -NH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHsNH3p | Count of atom-type H E-State: -NH3+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHsOH | Count of atom-type H E-State: -OH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHsSH | Count of atom-type H E-State: -SH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHssNH | Count of atom-type H E-State: -NH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHssNH2p | Count of atom-type H E-State: -NH2-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHsssNHp | Count of atom-type H E-State: >NH-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHtCH | Count of atom-type H E-State: #CH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nO | Number of oxygen atoms | Atom Count descriptor | 3 |
| RDKit | 1D | NOCount | Number of Nitrogens and Oxygens | Constitutional descriptor | 3 |
| RDKit | 3D | NPR1 | Normalized principal moments ratio 1 | Geometrical descriptor | 0.112679749738947 |
| RDKit | 3D | NPR2 | Normalized principal moments ratio 2 | Geometrical descriptor | 0.90115543005277 |
| PaDEL | 2D | nRing | Number of rings | Ring Count descriptor | 1 |
| PaDEL | 2D | nRotB | Number of rotatable bonds, excluding terminal bonds | PaDEL Rotatable Bonds Count descriptor | 5 |
| PaDEL | 2D | nRotBt | Number of rotatable bonds, including terminal bonds | PaDEL Rotatable Bonds Count descriptor | 7 |
| PaDEL | 2D | nsAsH2 | Count of atom-type E-State: -AsH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsBH2 | Count of atom-type E-State: -BH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsBr | Count of atom-type E-State: -Br | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsCH3 | Count of atom-type E-State: -CH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsCl | Count of atom-type E-State: -Cl | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsF | Count of atom-type E-State: -F | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsGeH3 | Count of atom-type E-State: -GeH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsI | Count of atom-type E-State: -I | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsLi | Count of atom-type E-State: -Li | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nSm | Count of atom-type E-State: -S- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsNH2 | Count of atom-type E-State: -NH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsNH3p | Count of atom-type E-State: -NH3+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsOH | Count of atom-type E-State: -OH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsOm | Count of atom-type E-State: -O- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsPbH3 | Count of atom-type E-State: -PbH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsPH2 | Count of atom-type E-State: -PH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssAsH | Count of atom-type E-State: -AsH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssBe | Count of atom-type E-State: -Be- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssBH | Count of atom-type E-State: -BH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssCH2 | Count of atom-type E-State: -CH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsSeH | Count of atom-type E-State: -SeH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssGeH2 | Count of atom-type E-State: -GeH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsSH | Count of atom-type E-State: -SH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsSiH3 | Count of atom-type E-State: -SiH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssNH | Count of atom-type E-State: -NH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssNH2p | Count of atom-type E-State: -NH2-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsSnH3 | Count of atom-type E-State: -SnH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssO | Count of atom-type E-State: -O- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssPbH2 | Count of atom-type E-State: -PbH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssPH | Count of atom-type E-State: -PH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssS | Count of atom-type E-State: -S- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssAs | Count of atom-type E-State: >As- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssB | Count of atom-type E-State: -B< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssCH | Count of atom-type E-State: >CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssSe | Count of atom-type E-State: -Se- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssGeH | Count of atom-type E-State: >GeH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssSiH2 | Count of atom-type E-State: -SiH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssN | Count of atom-type E-State: >N- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssSnH2 | Count of atom-type E-State: -SnH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssNHp | Count of atom-type E-State: >NH-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssP | Count of atom-type E-State: >P- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssPbH | Count of atom-type E-State: >PbH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssBem | Count of atom-type E-State: >Be<-2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssBm | Count of atom-type E-State: >B<- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssC | Count of atom-type E-State: >C< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssGe | Count of atom-type E-State: >Ge< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssSiH | Count of atom-type E-State: >SiH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssSnH | Count of atom-type E-State: >SnH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssNp | Count of atom-type E-State: >N<+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssPb | Count of atom-type E-State: >Pb< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssssAs | Count of atom-type E-State: ->As< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssSi | Count of atom-type E-State: >Si< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssSn | Count of atom-type E-State: >Sn< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssssP | Count of atom-type E-State: ->P< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssssS | Count of atom-type E-State: >S<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssssSe | Count of atom-type E-State: >Se<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nT6Ring | Number of 6-membered rings (includes counts from fused rings) | Ring Count descriptor | 1 |
| PaDEL | 2D | ntCH | Count of atom-type E-State: #CH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ntN | Count of atom-type E-State: #N | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nTRing | Number of rings (includes counts from fused rings) | Ring Count descriptor | 1 |
| PaDEL | 2D | ntsC | Count of atom-type E-State: #C- | Electrotopological State Atom Type descriptor | NA |
| RDKit | 1D | NumAromaticCarbocycles | The number of aromatic carbocycles for a molecule | Constitutional descriptor | 1 |
| RDKit | 1D | NumAromaticRings | The number of aromatic rings for a molecule | Constitutional descriptor | 1 |
| RDKit | 1D | NumHAcceptors | Number of Hydrogen Bond Acceptors | Constitutional descriptor | 3 |
| RDKit | 1D | NumHDonors | Number of Hydrogen Bond Donors | Constitutional descriptor | 1 |
| RDKit | 1D | NumHeteroatoms | Number of Heteroatoms | Constitutional descriptor | 3 |
| RDKit | 1D | NumRotatableBonds | Number of Rotatable Bonds | Constitutional descriptor | 4 |
| RDKit | 1D | NumValenceElectrons | The number of valence electrons the molecule has | Constitutional descriptor | 76 |
| PaDEL | 2D | nwHBa | Count of E-States for weak Hydrogen Bond acceptors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nwHBd | Count of E-States for weak Hydrogen Bond donors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 3D | P1e | 1st component shape directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.864265274846743 |
| PaDEL | 3D | P1i | 1st component shape directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.861908773876861 |
| PaDEL | 3D | P1m | 1st component shape directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.887105695305343 |
| PaDEL | 3D | P1p | 1st component shape directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.883587008616279 |
| PaDEL | 3D | P1s | 1st component shape directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.863591137398386 |
| PaDEL | 3D | P1u | 1st component shape directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.865288910143438 |
| PaDEL | 3D | P1v | 1st component shape directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.886192381332403 |
| PaDEL | 3D | P2e | 2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.113804590958186 |
| PaDEL | 3D | P2i | 2nd component shape directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.114627316067472 |
| PaDEL | 3D | P2m | 2nd component shape directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.103462946110441 |
| PaDEL | 3D | P2p | 2nd component shape directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.099035572158311 |
| PaDEL | 3D | P2s | 2nd component shape directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.11440634054737 |
| PaDEL | 3D | P2u | 2nd component shape directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.112147758144241 |
| PaDEL | 3D | P2v | 2nd component shape directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.098863261502959 |
| RDKit | 3D | PBF | Plane of Best Fit | Geometrical descriptor | 0.229852019642095 |
| RDKit | 2D | PEOE_VSA1 | MOE Charge VSA Descriptor 1 | MOE-type descriptor | 9.84339034864076 |
| RDKit | 2D | PEOE_VSA10 | MOE Charge VSA Descriptor 10 | MOE-type descriptor | 5.74951183328391 |
| RDKit | 2D | PEOE_VSA14 | MOE Charge VSA Descriptor 14 | MOE-type descriptor | 5.96930528795185 |
| RDKit | 2D | PEOE_VSA3 | MOE Charge VSA Descriptor 3 | MOE-type descriptor | 4.79453718407182 |
| RDKit | 2D | PEOE_VSA6 | MOE Charge VSA Descriptor 6 | MOE-type descriptor | 13.3445588226166 |
| RDKit | 2D | PEOE_VSA7 | MOE Charge VSA Descriptor 7 | MOE-type descriptor | 30.6862898967724 |
| RDKit | 2D | PEOE_VSA9 | MOE Charge VSA Descriptor 9 | MOE-type descriptor | 12.1703334562099 |
| PaDEL | 2D | PetitjeanNumber | Petitjean number | Petitjean Number descriptor | 0.5 |
| PaDEL | 2D | piPC1 | Conventional bond order ID number of order 1 | Path Count descriptor | 2.94443897916644 |
| PaDEL | 2D | piPC10 | Conventional bond order ID number of order 10 | Path Count descriptor | 3.29583686600433 |
| PaDEL | 2D | piPC2 | Conventional bond order ID number of order 2 | Path Count descriptor | 3.3322045101752 |
| PaDEL | 2D | piPC3 | Conventional bond order ID number of order 3 | Path Count descriptor | 3.73766961828337 |
| PaDEL | 2D | piPC4 | Conventional bond order ID number of order 4 | Path Count descriptor | 4.04305126783455 |
| PaDEL | 2D | piPC5 | Conventional bond order ID number of order 5 | Path Count descriptor | 4.47733681447821 |
| PaDEL | 2D | piPC6 | Conventional bond order ID number of order 6 | Path Count descriptor | 4.4188406077966 |
| PaDEL | 2D | piPC7 | Conventional bond order ID number of order 7 | Path Count descriptor | 4.15888308335967 |
| PaDEL | 2D | piPC8 | Conventional bond order ID number of order 8 | Path Count descriptor | 3.61091791264422 |
| PaDEL | 2D | piPC9 | Conventional bond order ID number of order 9 | Path Count descriptor | 3.49650756146648 |
| RDKit | 3D | PMI1 | First Principal moment of Inertia | Geometrical descriptor | 227.543287749801 |
| RDKit | 3D | PMI2 | Second Principal moment of Inertia | Geometrical descriptor | 1819.77568997846 |
| RDKit | 3D | PMI3 | Third Principal moment of Inertia | Geometrical descriptor | 2019.38048564153 |
| PaDEL | 3D | PNSA.1 | Partial negative surface area -- sum of surface area on negative parts of molecule | CPSA descriptor | 183.219450703224 |
| PaDEL | 3D | PNSA.2 | Partial negative surface area * total negative charge on the molecule | CPSA descriptor | -226.392767231504 |
| PaDEL | 3D | PNSA.3 | Charge weighted partial negative surface area | CPSA descriptor | -28.7599274769107 |
| PaDEL | 3D | PPSA.1 | Partial positive surface area -- sum of surface area on positive parts of molecule | CPSA descriptor | 378.694450697643 |
| PaDEL | 3D | PPSA.2 | Partial positive surface area * total positive charge on the molecule | CPSA descriptor | 467.928946951838 |
| PaDEL | 3D | PPSA.3 | Charge weighted partial positive surface area | CPSA descriptor | 26.741016622043 |
| RDKit | 2D | qed | Quantitative estimation of drug-likeness | Topological descriptor | 0.59078634938428 |
| PaDEL | 2D | R_TpiPCTPC | Ratio of total conventional bond order (up to order 10) with total path count (up to order 10) | Path Count descriptor | 2.92121212121212 |
| RDKit | 3D | RadiusOfGyration | Radius of gyration | Geometrical descriptor | 3.35990875474465 |
| PaDEL | 3D | RDF100e | Radial distribution function - 100 / weighted by relative Sanderson electronegativities | RDF descriptor | 1.17101056027053 |
| PaDEL | 3D | RDF100i | Radial distribution function - 100 / weighted by relative first ionization potential | RDF descriptor | 1.40022737010257 |
| PaDEL | 3D | RDF100m | Radial distribution function - 100 / weighted by relative mass | RDF descriptor | 0.335866388217768 |
| PaDEL | 3D | RDF100p | Radial distribution function - 100 / weighted by relative polarizabilities | RDF descriptor | 0.463910905371575 |
| PaDEL | 3D | RDF100s | Radial distribution function - 100 / weighted by relative I-state | RDF descriptor | 1.06284801705656 |
| PaDEL | 3D | RDF100u | Radial distribution function - 100 / unweighted | RDF descriptor | 1.14900608843293 |
| PaDEL | 3D | RDF100v | Radial distribution function - 100 / weighted by relative van der Waals volumes | RDF descriptor | 0.391557427674695 |
| PaDEL | 3D | RDF105e | Radial distribution function - 105 / weighted by relative Sanderson electronegativities | RDF descriptor | 4.36895778910923 |
| PaDEL | 3D | RDF105i | Radial distribution function - 105 / weighted by relative first ionization potential | RDF descriptor | 6.13108475765763 |
| PaDEL | 3D | RDF105m | Radial distribution function - 105 / weighted by relative mass | RDF descriptor | 0.261258450431823 |
| PaDEL | 3D | RDF105p | Radial distribution function - 105 / weighted by relative polarizabilities | RDF descriptor | 1.38697552467306 |
| PaDEL | 3D | RDF105s | Radial distribution function - 105 / weighted by relative I-state | RDF descriptor | 2.58659486091661 |
| PaDEL | 3D | RDF105u | Radial distribution function - 105 / unweighted | RDF descriptor | 4.66042612441715 |
| PaDEL | 3D | RDF105v | Radial distribution function - 105 / weighted by relative van der Waals volumes | RDF descriptor | 0.892455101135625 |
| PaDEL | 3D | RDF10e | Radial distribution function - 010 / weighted by relative Sanderson electronegativities | RDF descriptor | 6.34860674436196 |
| PaDEL | 3D | RDF10i | Radial distribution function - 010 / weighted by relative first ionization potential | RDF descriptor | 7.98276299353388 |
| PaDEL | 3D | RDF10m | Radial distribution function - 010 / weighted by relative mass | RDF descriptor | 0.573646580359377 |
| PaDEL | 3D | RDF10p | Radial distribution function - 010 / weighted by relative polarizabilities | RDF descriptor | 2.36971597546326 |
| PaDEL | 3D | RDF10s | Radial distribution function - 010 / weighted by relative I-state | RDF descriptor | 4.91263219220664 |
| PaDEL | 3D | RDF10u | Radial distribution function - 010 / unweighted | RDF descriptor | 6.41585884973674 |
| PaDEL | 3D | RDF10v | Radial distribution function - 010 / weighted by relative van der Waals volumes | RDF descriptor | 1.66976457143654 |
| PaDEL | 3D | RDF110e | Radial distribution function - 110 / weighted by relative Sanderson electronegativities | RDF descriptor | 0.003516140869679 |
| PaDEL | 3D | RDF110i | Radial distribution function - 110 / weighted by relative first ionization potential | RDF descriptor | 0.003628430238042 |
| PaDEL | 3D | RDF110m | Radial distribution function - 110 / weighted by relative mass | RDF descriptor | 0.002450931547484 |
| PaDEL | 3D | RDF110p | Radial distribution function - 110 / weighted by relative polarizabilities | RDF descriptor | 0.001336638667053 |
| PaDEL | 3D | RDF110s | Radial distribution function - 110 / weighted by relative I-state | RDF descriptor | 0.007531910762527 |
| PaDEL | 3D | RDF110u | Radial distribution function - 110 / unweighted | RDF descriptor | 0.002998719322394 |
| PaDEL | 3D | RDF110v | Radial distribution function - 110 / weighted by relative van der Waals volumes | RDF descriptor | 0.001593022913869 |
| PaDEL | 3D | RDF115e | Radial distribution function - 115 / weighted by relative Sanderson electronegativities | RDF descriptor | 0.487788169142049 |
| PaDEL | 3D | RDF115i | Radial distribution function - 115 / weighted by relative first ionization potential | RDF descriptor | 0.798319374333204 |
| PaDEL | 3D | RDF115m | Radial distribution function - 115 / weighted by relative mass | RDF descriptor | 0.003876055715726 |
| PaDEL | 3D | RDF115p | Radial distribution function - 115 / weighted by relative polarizabilities | RDF descriptor | 0.087272809944465 |
| PaDEL | 3D | RDF115s | Radial distribution function - 115 / weighted by relative I-state | RDF descriptor | 0.174501292198815 |
| PaDEL | 3D | RDF115u | Radial distribution function - 115 / unweighted | RDF descriptor | 0.547391431479087 |
| PaDEL | 3D | RDF115v | Radial distribution function - 115 / weighted by relative van der Waals volumes | RDF descriptor | 0.040199237161014 |
| PaDEL | 3D | RDF120e | Radial distribution function - 120 / weighted by relative Sanderson electronegativities | RDF descriptor | 0.037372467524424 |
| PaDEL | 3D | RDF120i | Radial distribution function - 120 / weighted by relative first ionization potential | RDF descriptor | 0.05329801654665 |
| PaDEL | 3D | RDF120m | Radial distribution function - 120 / weighted by relative mass | RDF descriptor | 0.001642600692573 |
| PaDEL | 3D | RDF120p | Radial distribution function - 120 / weighted by relative polarizabilities | RDF descriptor | 0.006250655537955 |
| PaDEL | 3D | RDF120s | Radial distribution function - 120 / weighted by relative I-state | RDF descriptor | 0.032666245778494 |
| PaDEL | 3D | RDF120u | Radial distribution function - 120 / unweighted | RDF descriptor | 0.036526320067389 |
| PaDEL | 3D | RDF120v | Radial distribution function - 120 / weighted by relative van der Waals volumes | RDF descriptor | 0.004271298668316 |
| PaDEL | 3D | RDF125e | Radial distribution function - 125 / weighted by relative Sanderson electronegativities | RDF descriptor | 1.30903323369759E-21 |
| PaDEL | 3D | RDF125i | Radial distribution function - 125 / weighted by relative first ionization potential | RDF descriptor | 2.04120256583617E-21 |
| PaDEL | 3D | RDF125m | Radial distribution function - 125 / weighted by relative mass | RDF descriptor | 2.77094614081159E-23 |
| PaDEL | 3D | RDF125p | Radial distribution function - 125 / weighted by relative polarizabilities | RDF descriptor | 2.2860019694585E-22 |
| PaDEL | 3D | RDF125s | Radial distribution function - 125 / weighted by relative I-state | RDF descriptor | 7.16488295534996E-22 |
| PaDEL | 3D | RDF125u | Radial distribution function - 125 / unweighted | RDF descriptor | 1.39936623880368E-21 |
| PaDEL | 3D | RDF125v | Radial distribution function - 125 / weighted by relative van der Waals volumes | RDF descriptor | 1.23202796519619E-22 |
| PaDEL | 3D | RDF130e | Radial distribution function - 130 / weighted by relative Sanderson electronegativities | RDF descriptor | 1.1670646004923E-62 |
| PaDEL | 3D | RDF130i | Radial distribution function - 130 / weighted by relative first ionization potential | RDF descriptor | 1.88508495148222E-62 |
| PaDEL | 3D | RDF130m | Radial distribution function - 130 / weighted by relative mass | RDF descriptor | 1.35410435249508E-64 |
| PaDEL | 3D | RDF130p | Radial distribution function - 130 / weighted by relative polarizabilities | RDF descriptor | 2.07423616374994E-63 |
| PaDEL | 3D | RDF130s | Radial distribution function - 130 / weighted by relative I-state | RDF descriptor | 4.78699918492658E-63 |
| PaDEL | 3D | RDF130u | Radial distribution function - 130 / unweighted | RDF descriptor | 1.29250416943924E-62 |
| PaDEL | 3D | RDF130v | Radial distribution function - 130 / weighted by relative van der Waals volumes | RDF descriptor | 9.99574432106401E-64 |
| PaDEL | 3D | RDF135e | Radial distribution function - 135 / weighted by relative Sanderson electronegativities | RDF descriptor | 2.21094182083043E-125 |
| PaDEL | 3D | RDF135i | Radial distribution function - 135 / weighted by relative first ionization potential | RDF descriptor | 3.60689071241492E-125 |
| PaDEL | 3D | RDF135m | Radial distribution function - 135 / weighted by relative mass | RDF descriptor | 1.95461617154992E-127 |
| PaDEL | 3D | RDF135p | Radial distribution function - 135 / weighted by relative polarizabilities | RDF descriptor | 3.94930963427833E-126 |
| PaDEL | 3D | RDF135s | Radial distribution function - 135 / weighted by relative I-state | RDF descriptor | 8.1930136044517E-126 |
| PaDEL | 3D | RDF135u | Radial distribution function - 135 / unweighted | RDF descriptor | 2.47314393519404E-125 |
| PaDEL | 3D | RDF135v | Radial distribution function - 135 / weighted by relative van der Waals volumes | RDF descriptor | 1.83957418312948E-126 |
| PaDEL | 3D | RDF140e | Radial distribution function - 140 / weighted by relative Sanderson electronegativities | RDF descriptor | 8.29392465997785E-210 |
| PaDEL | 3D | RDF140i | Radial distribution function - 140 / weighted by relative first ionization potential | RDF descriptor | 1.35647466098835E-209 |
| PaDEL | 3D | RDF140m | Radial distribution function - 140 / weighted by relative mass | RDF descriptor | 6.74754330404667E-212 |
| PaDEL | 3D | RDF140p | Radial distribution function - 140 / weighted by relative polarizabilities | RDF descriptor | 1.48340211082289E-210 |
| PaDEL | 3D | RDF140s | Radial distribution function - 140 / weighted by relative I-state | RDF descriptor | 2.98958709000339E-210 |
| PaDEL | 3D | RDF140u | Radial distribution function - 140 / unweighted | RDF descriptor | 9.30104987381879E-210 |
| PaDEL | 3D | RDF140v | Radial distribution function - 140 / weighted by relative van der Waals volumes | RDF descriptor | 6.84903129694933E-211 |
| PaDEL | 3D | RDF145e | Radial distribution function - 145 / weighted by relative Sanderson electronegativities | RDF descriptor | 6.04070794678173e-316 |
| PaDEL | 3D | RDF145i | Radial distribution function - 145 / weighted by relative first ionization potential | RDF descriptor | 9.88575259071846e-316 |
| PaDEL | 3D | RDF145m | Radial distribution function - 145 / weighted by relative mass | RDF descriptor | 4.8092102933364e-318 |
| PaDEL | 3D | RDF145p | Radial distribution function - 145 / weighted by relative polarizabilities | RDF descriptor | 1.08074597207115e-316 |
| PaDEL | 3D | RDF145s | Radial distribution function - 145 / weighted by relative I-state | RDF descriptor | 2.16231481047544e-316 |
| PaDEL | 3D | RDF145u | Radial distribution function - 145 / unweighted | RDF descriptor | 6.77845912079303e-316 |
| PaDEL | 3D | RDF145v | Radial distribution function - 145 / weighted by relative van der Waals volumes | RDF descriptor | 4.97903399558448e-317 |
| PaDEL | 3D | RDF15e | Radial distribution function - 015 / weighted by relative Sanderson electronegativities | RDF descriptor | 6.73031099425493 |
| PaDEL | 3D | RDF15i | Radial distribution function - 015 / weighted by relative first ionization potential | RDF descriptor | 6.63243929783791 |
| PaDEL | 3D | RDF15m | Radial distribution function - 015 / weighted by relative mass | RDF descriptor | 6.72721251283436 |
| PaDEL | 3D | RDF15p | Radial distribution function - 015 / weighted by relative polarizabilities | RDF descriptor | 6.02146157266004 |
| PaDEL | 3D | RDF15s | Radial distribution function - 015 / weighted by relative I-state | RDF descriptor | 6.8135021668163 |
| PaDEL | 3D | RDF15u | Radial distribution function - 015 / unweighted | RDF descriptor | 6.45657864658097 |
| PaDEL | 3D | RDF15v | Radial distribution function - 015 / weighted by relative van der Waals volumes | RDF descriptor | 6.21559517621202 |
| PaDEL | 3D | RDF20e | Radial distribution function - 020 / weighted by relative Sanderson electronegativities | RDF descriptor | 3.90267151666694 |
| PaDEL | 3D | RDF20i | Radial distribution function - 020 / weighted by relative first ionization potential | RDF descriptor | 4.81070995097389 |
| PaDEL | 3D | RDF20m | Radial distribution function - 020 / weighted by relative mass | RDF descriptor | 0.344259500708606 |
| PaDEL | 3D | RDF20p | Radial distribution function - 020 / weighted by relative polarizabilities | RDF descriptor | 1.18761553068134 |
| PaDEL | 3D | RDF20s | Radial distribution function - 020 / weighted by relative I-state | RDF descriptor | 2.76255462627515 |
| PaDEL | 3D | RDF20u | Radial distribution function - 020 / unweighted | RDF descriptor | 3.69479407722896 |
| PaDEL | 3D | RDF20v | Radial distribution function - 020 / weighted by relative van der Waals volumes | RDF descriptor | 0.88932335351204 |
| PaDEL | 3D | RDF25e | Radial distribution function - 025 / weighted by relative Sanderson electronegativities | RDF descriptor | 21.6273902646014 |
| PaDEL | 3D | RDF25i | Radial distribution function - 025 / weighted by relative first ionization potential | RDF descriptor | 28.8664429296214 |
| PaDEL | 3D | RDF25m | Radial distribution function - 025 / weighted by relative mass | RDF descriptor | 8.46341125843297 |
| PaDEL | 3D | RDF25p | Radial distribution function - 025 / weighted by relative polarizabilities | RDF descriptor | 9.54562812614255 |
| PaDEL | 3D | RDF25s | Radial distribution function - 025 / weighted by relative I-state | RDF descriptor | 17.0019537369424 |
| PaDEL | 3D | RDF25u | Radial distribution function - 025 / unweighted | RDF descriptor | 22.134415524309 |
| PaDEL | 3D | RDF25v | Radial distribution function - 025 / weighted by relative van der Waals volumes | RDF descriptor | 8.72311078364821 |
| PaDEL | 3D | RDF30e | Radial distribution function - 030 / weighted by relative Sanderson electronegativities | RDF descriptor | 4.96612947357727 |
| PaDEL | 3D | RDF30i | Radial distribution function - 030 / weighted by relative first ionization potential | RDF descriptor | 7.82921935222074 |
| PaDEL | 3D | RDF30m | Radial distribution function - 030 / weighted by relative mass | RDF descriptor | 0.424718758584049 |
| PaDEL | 3D | RDF30p | Radial distribution function - 030 / weighted by relative polarizabilities | RDF descriptor | 0.991453431523319 |
| PaDEL | 3D | RDF30s | Radial distribution function - 030 / weighted by relative I-state | RDF descriptor | 2.87573079252166 |
| PaDEL | 3D | RDF30u | Radial distribution function - 030 / unweighted | RDF descriptor | 5.43436194453126 |
| PaDEL | 3D | RDF30v | Radial distribution function - 030 / weighted by relative van der Waals volumes | RDF descriptor | 0.609077402330559 |
| PaDEL | 3D | RDF35e | Radial distribution function - 035 / weighted by relative Sanderson electronegativities | RDF descriptor | 6.18488029472191 |
| PaDEL | 3D | RDF35i | Radial distribution function - 035 / weighted by relative first ionization potential | RDF descriptor | 7.24099407319994 |
| PaDEL | 3D | RDF35m | Radial distribution function - 035 / weighted by relative mass | RDF descriptor | 2.62002301348789 |
| PaDEL | 3D | RDF35p | Radial distribution function - 035 / weighted by relative polarizabilities | RDF descriptor | 2.451228372212 |
| PaDEL | 3D | RDF35s | Radial distribution function - 035 / weighted by relative I-state | RDF descriptor | 7.93579569201051 |
| PaDEL | 3D | RDF35u | Radial distribution function - 035 / unweighted | RDF descriptor | 5.9076727906776 |
| PaDEL | 3D | RDF35v | Radial distribution function - 035 / weighted by relative van der Waals volumes | RDF descriptor | 2.32473389853179 |
| PaDEL | 3D | RDF40e | Radial distribution function - 040 / weighted by relative Sanderson electronegativities | RDF descriptor | 8.58442508682372 |
| PaDEL | 3D | RDF40i | Radial distribution function - 040 / weighted by relative first ionization potential | RDF descriptor | 10.392652071113 |
| PaDEL | 3D | RDF40m | Radial distribution function - 040 / weighted by relative mass | RDF descriptor | 2.07471579271947 |
| PaDEL | 3D | RDF40p | Radial distribution function - 040 / weighted by relative polarizabilities | RDF descriptor | 2.99374732074582 |
| PaDEL | 3D | RDF40s | Radial distribution function - 040 / weighted by relative I-state | RDF descriptor | 7.30437435120715 |
| PaDEL | 3D | RDF40u | Radial distribution function - 040 / unweighted | RDF descriptor | 8.10818496844196 |
| PaDEL | 3D | RDF40v | Radial distribution function - 040 / weighted by relative van der Waals volumes | RDF descriptor | 2.58997533815316 |
| PaDEL | 3D | RDF45e | Radial distribution function - 045 / weighted by relative Sanderson electronegativities | RDF descriptor | 8.03094075875238 |
| PaDEL | 3D | RDF45i | Radial distribution function - 045 / weighted by relative first ionization potential | RDF descriptor | 10.7168782623577 |
| PaDEL | 3D | RDF45m | Radial distribution function - 045 / weighted by relative mass | RDF descriptor | 0.581492839339013 |
| PaDEL | 3D | RDF45p | Radial distribution function - 045 / weighted by relative polarizabilities | RDF descriptor | 2.03031212984163 |
| PaDEL | 3D | RDF45s | Radial distribution function - 045 / weighted by relative I-state | RDF descriptor | 7.30694382492572 |
| PaDEL | 3D | RDF45u | Radial distribution function - 045 / unweighted | RDF descriptor | 7.8436640719122 |
| PaDEL | 3D | RDF45v | Radial distribution function - 045 / weighted by relative van der Waals volumes | RDF descriptor | 1.45786079713671 |
| PaDEL | 3D | RDF50e | Radial distribution function - 050 / weighted by relative Sanderson electronegativities | RDF descriptor | 9.99857142380696 |
| PaDEL | 3D | RDF50i | Radial distribution function - 050 / weighted by relative first ionization potential | RDF descriptor | 12.1244792626715 |
| PaDEL | 3D | RDF50m | Radial distribution function - 050 / weighted by relative mass | RDF descriptor | 3.24453625235647 |
| PaDEL | 3D | RDF50p | Radial distribution function - 050 / weighted by relative polarizabilities | RDF descriptor | 3.0480358271794 |
| PaDEL | 3D | RDF50s | Radial distribution function - 050 / weighted by relative I-state | RDF descriptor | 11.461485289125 |
| PaDEL | 3D | RDF50u | Radial distribution function - 050 / unweighted | RDF descriptor | 9.20735256202797 |
| PaDEL | 3D | RDF50v | Radial distribution function - 050 / weighted by relative van der Waals volumes | RDF descriptor | 2.94519044879854 |
| PaDEL | 3D | RDF55e | Radial distribution function - 055 / weighted by relative Sanderson electronegativities | RDF descriptor | 1.79057748022915 |
| PaDEL | 3D | RDF55i | Radial distribution function - 055 / weighted by relative first ionization potential | RDF descriptor | 1.82473232785675 |
| PaDEL | 3D | RDF55m | Radial distribution function - 055 / weighted by relative mass | RDF descriptor | 1.46450101686655 |
| PaDEL | 3D | RDF55p | Radial distribution function - 055 / weighted by relative polarizabilities | RDF descriptor | 1.23311200396842 |
| PaDEL | 3D | RDF55s | Radial distribution function - 055 / weighted by relative I-state | RDF descriptor | 2.35845854302479 |
| PaDEL | 3D | RDF55u | Radial distribution function - 055 / unweighted | RDF descriptor | 1.63744372701188 |
| PaDEL | 3D | RDF55v | Radial distribution function - 055 / weighted by relative van der Waals volumes | RDF descriptor | 1.29673392767685 |
| PaDEL | 3D | RDF60e | Radial distribution function - 060 / weighted by relative Sanderson electronegativities | RDF descriptor | 7.43707938652081 |
| PaDEL | 3D | RDF60i | Radial distribution function - 060 / weighted by relative first ionization potential | RDF descriptor | 9.12851029320606 |
| PaDEL | 3D | RDF60m | Radial distribution function - 060 / weighted by relative mass | RDF descriptor | 2.77467980317323 |
| PaDEL | 3D | RDF60p | Radial distribution function - 060 / weighted by relative polarizabilities | RDF descriptor | 4.28820455060034 |
| PaDEL | 3D | RDF60s | Radial distribution function - 060 / weighted by relative I-state | RDF descriptor | 5.25411392987743 |
| PaDEL | 3D | RDF60u | Radial distribution function - 060 / unweighted | RDF descriptor | 7.75839567721593 |
| PaDEL | 3D | RDF60v | Radial distribution function - 060 / weighted by relative van der Waals volumes | RDF descriptor | 3.64980981566601 |
| PaDEL | 3D | RDF65e | Radial distribution function - 065 / weighted by relative Sanderson electronegativities | RDF descriptor | 7.04444258741283 |
| PaDEL | 3D | RDF65i | Radial distribution function - 065 / weighted by relative first ionization potential | RDF descriptor | 9.33358680700831 |
| PaDEL | 3D | RDF65m | Radial distribution function - 065 / weighted by relative mass | RDF descriptor | 1.36951381000848 |
| PaDEL | 3D | RDF65p | Radial distribution function - 065 / weighted by relative polarizabilities | RDF descriptor | 2.09614264470924 |
| PaDEL | 3D | RDF65s | Radial distribution function - 065 / weighted by relative I-state | RDF descriptor | 7.59884675579831 |
| PaDEL | 3D | RDF65u | Radial distribution function - 065 / unweighted | RDF descriptor | 7.03143703789265 |
| PaDEL | 3D | RDF65v | Radial distribution function - 065 / weighted by relative van der Waals volumes | RDF descriptor | 1.65413189532512 |
| PaDEL | 3D | RDF70e | Radial distribution function - 070 / weighted by relative Sanderson electronegativities | RDF descriptor | 6.83193697445842 |
| PaDEL | 3D | RDF70i | Radial distribution function - 070 / weighted by relative first ionization potential | RDF descriptor | 8.62713167164035 |
| PaDEL | 3D | RDF70m | Radial distribution function - 070 / weighted by relative mass | RDF descriptor | 1.62878836247577 |
| PaDEL | 3D | RDF70p | Radial distribution function - 070 / weighted by relative polarizabilities | RDF descriptor | 3.19430399246714 |
| PaDEL | 3D | RDF70s | Radial distribution function - 070 / weighted by relative I-state | RDF descriptor | 5.00848207799983 |
| PaDEL | 3D | RDF70u | Radial distribution function - 070 / unweighted | RDF descriptor | 7.0427649471106 |
| PaDEL | 3D | RDF70v | Radial distribution function - 070 / weighted by relative van der Waals volumes | RDF descriptor | 2.55296971166639 |
| PaDEL | 3D | RDF75e | Radial distribution function - 075 / weighted by relative Sanderson electronegativities | RDF descriptor | 3.0297783483875 |
| PaDEL | 3D | RDF75i | Radial distribution function - 075 / weighted by relative first ionization potential | RDF descriptor | 4.13032431231609 |
| PaDEL | 3D | RDF75m | Radial distribution function - 075 / weighted by relative mass | RDF descriptor | 0.584800412538793 |
| PaDEL | 3D | RDF75p | Radial distribution function - 075 / weighted by relative polarizabilities | RDF descriptor | 1.11662404835353 |
| PaDEL | 3D | RDF75s | Radial distribution function - 075 / weighted by relative I-state | RDF descriptor | 2.03896060880758 |
| PaDEL | 3D | RDF75u | Radial distribution function - 075 / unweighted | RDF descriptor | 3.19181414722956 |
| PaDEL | 3D | RDF75v | Radial distribution function - 075 / weighted by relative van der Waals volumes | RDF descriptor | 0.852287528049774 |
| PaDEL | 3D | RDF80e | Radial distribution function - 080 / weighted by relative Sanderson electronegativities | RDF descriptor | 6.32838588722071 |
| PaDEL | 3D | RDF80i | Radial distribution function - 080 / weighted by relative first ionization potential | RDF descriptor | 7.96260663052926 |
| PaDEL | 3D | RDF80m | Radial distribution function - 080 / weighted by relative mass | RDF descriptor | 0.526803848747664 |
| PaDEL | 3D | RDF80p | Radial distribution function - 080 / weighted by relative polarizabilities | RDF descriptor | 1.88861791594181 |
| PaDEL | 3D | RDF80s | Radial distribution function - 080 / weighted by relative I-state | RDF descriptor | 5.9154332376586 |
| PaDEL | 3D | RDF80u | Radial distribution function - 080 / unweighted | RDF descriptor | 6.07063596761024 |
| PaDEL | 3D | RDF80v | Radial distribution function - 080 / weighted by relative van der Waals volumes | RDF descriptor | 1.39124142578122 |
| PaDEL | 3D | RDF85e | Radial distribution function - 085 / weighted by relative Sanderson electronegativities | RDF descriptor | 7.61896273333502 |
| PaDEL | 3D | RDF85i | Radial distribution function - 085 / weighted by relative first ionization potential | RDF descriptor | 9.49302998840489 |
| PaDEL | 3D | RDF85m | Radial distribution function - 085 / weighted by relative mass | RDF descriptor | 3.17380498687246 |
| PaDEL | 3D | RDF85p | Radial distribution function - 085 / weighted by relative polarizabilities | RDF descriptor | 4.31905723850502 |
| PaDEL | 3D | RDF85s | Radial distribution function - 085 / weighted by relative I-state | RDF descriptor | 6.06700638288233 |
| PaDEL | 3D | RDF85u | Radial distribution function - 085 / unweighted | RDF descriptor | 7.93399164608944 |
| PaDEL | 3D | RDF85v | Radial distribution function - 085 / weighted by relative van der Waals volumes | RDF descriptor | 3.7865469348962 |
| PaDEL | 3D | RDF90e | Radial distribution function - 090 / weighted by relative Sanderson electronegativities | RDF descriptor | 1.50982666440255 |
| PaDEL | 3D | RDF90i | Radial distribution function - 090 / weighted by relative first ionization potential | RDF descriptor | 2.23539187696173 |
| PaDEL | 3D | RDF90m | Radial distribution function - 090 / weighted by relative mass | RDF descriptor | 0.065409191485027 |
| PaDEL | 3D | RDF90p | Radial distribution function - 090 / weighted by relative polarizabilities | RDF descriptor | 0.431272328994144 |
| PaDEL | 3D | RDF90s | Radial distribution function - 090 / weighted by relative I-state | RDF descriptor | 0.674450254912139 |
| PaDEL | 3D | RDF90u | Radial distribution function - 090 / unweighted | RDF descriptor | 1.65301320359118 |
| PaDEL | 3D | RDF90v | Radial distribution function - 090 / weighted by relative van der Waals volumes | RDF descriptor | 0.259459263342434 |
| PaDEL | 3D | RDF95e | Radial distribution function - 095 / weighted by relative Sanderson electronegativities | RDF descriptor | 7.29365555458977 |
| PaDEL | 3D | RDF95i | Radial distribution function - 095 / weighted by relative first ionization potential | RDF descriptor | 9.30511875236192 |
| PaDEL | 3D | RDF95m | Radial distribution function - 095 / weighted by relative mass | RDF descriptor | 2.21981565793036 |
| PaDEL | 3D | RDF95p | Radial distribution function - 095 / weighted by relative polarizabilities | RDF descriptor | 3.81635663729331 |
| PaDEL | 3D | RDF95s | Radial distribution function - 095 / weighted by relative I-state | RDF descriptor | 5.18019872317583 |
| PaDEL | 3D | RDF95u | Radial distribution function - 095 / unweighted | RDF descriptor | 7.70349482979672 |
| PaDEL | 3D | RDF95v | Radial distribution function - 095 / weighted by relative van der Waals volumes | RDF descriptor | 3.1295985663243 |
| PaDEL | 3D | RHSA | THSA / total molecular surface area | CPSA descriptor | 0.767464857830935 |
| RDKit | 1D | RingCount | The number of rings for a molecule | Constitutional descriptor | 1 |
| PaDEL | 3D | RNCG | Relative negative charge -- most negative charge / total negative charge | CPSA descriptor | 0.291670435929379 |
| PaDEL | 3D | RNCS | Relative negative charge surface area -- most negative surface area * RNCG | CPSA descriptor | 10.283376271096 |
| PaDEL | 2D | RotBFrac | Fraction of rotatable bonds, excluding terminal bonds | PaDEL Rotatable Bonds Count descriptor | 0.357142857142857 |
| PaDEL | 2D | RotBtFrac | Fraction of rotatable bonds, including terminal bonds | PaDEL Rotatable Bonds Count descriptor | 0.5 |
| PaDEL | 3D | RPCG | Relative positive charge -- most positive charge / total positive charge | CPSA descriptor | 0.237296432469787 |
| PaDEL | 3D | RPCS | Relative positive charge surface area -- most positive surface area * RPCG | CPSA descriptor | 3.35073110598543 |
| PaDEL | 3D | RPSA | TPSA / total molecular surface area | CPSA descriptor | 0.232535142169065 |
| PaDEL | 2D | SaaaC | Sum of atom-type E-State: ::C: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SaaCH | Sum of atom-type E-State: :CH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SaaN | Sum of atom-type E-State: :N: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SaaNH | Sum of atom-type E-State: :NH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SaaO | Sum of atom-type E-State: :O: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SaaS | Sum of atom-type E-State: aSa | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SaasC | Sum of atom-type E-State: :C:- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SaaSe | Sum of atom-type E-State: aSea | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SaasN | Sum of atom-type E-State: :N:- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SaOm | Sum of atom-type E-State: :O-0.5 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | Sare | Sum of atomic Allred-Rochow electronegativities (scaled on carbon atom) | Constitutional descriptor | 27.52 |
| Pybel | 1D | sbonds | Number of single bonds | Constitutional descriptor | 21 |
| PaDEL | 2D | SC.3 | Simple cluster, order 3 | ChiCluster descriptor | NA |
| PaDEL | 2D | SC.4 | Simple cluster, order 4 | ChiCluster descriptor | NA |
| PaDEL | 2D | SC.5 | Simple cluster, order 5 | ChiCluster descriptor | NA |
| PaDEL | 2D | SC.6 | Simple cluster, order 6 | ChiCluster descriptor | NA |
| PaDEL | 2D | SCH.3 | Simple chain, order 3 | ChiChain descriptor | NA |
| PaDEL | 2D | SCH.4 | Simple chain, order 4 | ChiChain descriptor | NA |
| PaDEL | 2D | SCH.5 | Simple chain, order 5 | ChiChain descriptor | NA |
| PaDEL | 2D | SCH.6 | Simple chain, order 6 | ChiChain descriptor | NA |
| PaDEL | 2D | SCH.7 | Simple chain, order 7 | ChiChain descriptor | NA |
| PaDEL | 2D | SdCH2 | Sum of atom-type E-State: =CH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SddC | Sum of atom-type E-State: =C= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SddsAs | Sum of atom-type E-State: -=As= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SddsN | Sum of atom-type E-State: -N<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SddsP | Sum of atom-type E-State: -=P= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SddssS | Sum of atom-type E-State: >S== | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SddssSe | Sum of atom-type E-State: -=Se=- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdNH | Sum of atom-type E-State: =NH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdO | Sum of atom-type E-State: =O | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdS | Sum of atom-type E-State: =S | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdsCH | Sum of atom-type E-State: =CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdSe | Sum of atom-type E-State: =Se | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdsN | Sum of atom-type E-State: =N- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdssC | Sum of atom-type E-State: =C< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdssS | Sum of atom-type E-State: >S= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdsssAs | Sum of atom-type E-State: ->As= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdssSe | Sum of atom-type E-State: >Se= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdsssP | Sum of atom-type E-State: ->P= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHaaCH | Sum of atom-type H E-State: :CH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHaaNH | Sum of atom-type H E-State: :NH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHAvin | Sum of atom-type H E-State: HÂ on C vinyl bonded to C aromatic | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBa | Sum of E-States for (strong) hydrogen bond acceptors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBd | Sum of E-States for (strong) hydrogen bond donors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint10 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 10 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint2 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint3 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint4 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint5 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 5 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint6 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 6 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint7 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 7 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint8 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 8 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint9 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 9 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHCHnX | Sum of atom-type H E-State: CHnX | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHCsats | Sum of atom-type H E-State: H on C sp3 bonded to saturated C | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHCsatu | Sum of atom-type H E-State: HÂ on C sp3 bonded to unsaturated C | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHdCH2 | Sum of atom-type H E-State: =CH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHdNH | Sum of atom-type H E-State: =NH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHdsCH | Sum of atom-type H E-State: =CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHmisc | Sum of atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHother | Sum of atom-type H E-State: HÂ on aaCH, dCH2 or dsCH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHsNH2 | Sum of atom-type H E-State: -NH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHsNH3p | Sum of atom-type H E-State: -NH3+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHsOH | Sum of atom-type H E-State: -OH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHsSH | Sum of atom-type H E-State: -SH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHssNH | Sum of atom-type H E-State: -NH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHssNH2p | Sum of atom-type H E-State: -NH2-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHsssNHp | Sum of atom-type H E-State: >NH-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHtCH | Sum of atom-type H E-State: #CH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | Si | Sum of first first ionization potentials (scaled on carbon atom) | Constitutional descriptor | 212.632126946108 |
| PaDEL | 2D | SIC0 | Structural information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 0.285977975606035 |
| PaDEL | 2D | SIC1 | Structural information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 0.654329327759473 |
| PaDEL | 2D | SIC2 | Structural information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 0.801235458584186 |
| PaDEL | 2D | SIC3 | Structural information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 0.890384571874118 |
| PaDEL | 2D | SIC4 | Structural information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 0.90524275742244 |
| PaDEL | 2D | SIC5 | Structural information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 0.890384571874118 |
| RDKit | 2D | SlogP_VSA11 | MOE logP VSA Descriptor 11 | MOE-type descriptor | 5.74951183328391 |
| RDKit | 2D | SlogP_VSA2 | MOE logP VSA Descriptor 2 | MOE-type descriptor | 17.6827146473055 |
| RDKit | 2D | SlogP_VSA3 | MOE logP VSA Descriptor 3 | MOE-type descriptor | 4.73686295380005 |
| RDKit | 2D | SlogP_VSA5 | MOE logP VSA Descriptor 5 | MOE-type descriptor | 30.1233691213115 |
| RDKit | 2D | SlogP_VSA6 | MOE logP VSA Descriptor 6 | MOE-type descriptor | 24.2654682738464 |
| PaDEL | 2D | SM1_Dze | Spectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SM1_Dzi | Spectral moment of order 1 from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SM1_Dzm | Spectral moment of order 1 from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SM1_Dzp | Spectral moment of order 1 from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SM1_Dzs | Spectral moment of order 1 from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SM1_Dzv | Spectral moment of order 1 from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SM1_DzZ | Spectral moment of order 1 from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| RDKit | 2D | SMR_VSA1 | MOE MR VSA Descriptor 1 | MOE-type descriptor | 14.6379275327126 |
| RDKit | 2D | SMR_VSA10 | MOE MR VSA Descriptor 10 | MOE-type descriptor | 5.96930528795185 |
| RDKit | 2D | SMR_VSA5 | MOE MR VSA Descriptor 5 | MOE-type descriptor | 19.7653804455426 |
| RDKit | 2D | SMR_VSA6 | MOE MR VSA Descriptor 6 | MOE-type descriptor | 6.60688196451292 |
| RDKit | 2D | SMR_VSA7 | MOE MR VSA Descriptor 7 | MOE-type descriptor | 29.8289197655434 |
| RDKit | 2D | SMR_VSA9 | MOE MR VSA Descriptor 9 | MOE-type descriptor | 5.74951183328391 |
| PaDEL | 2D | Sp | Sum of atomic polarizabilities (scaled on carbon atom) | Constitutional descriptor | 18.0306 |
| PaDEL | 2D | SP.0 | Simple path, order 0 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | SP.1 | Simple path, order 1 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | SP.2 | Simple path, order 2 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | SP.3 | Simple path, order 3 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | SP.4 | Simple path, order 4 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | SP.5 | Simple path, order 5 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | SP.6 | Simple path, order 6 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | SP.7 | Simple path, order 7 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | SpAbs_Dze | Graph energy from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpAbs_Dzi | Graph energy from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpAbs_Dzm | Graph energy from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpAbs_Dzp | Graph energy from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpAbs_Dzs | Graph energy from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpAbs_Dzv | Graph energy from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpAbs_DzZ | Graph energy from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpAD_D | Spectral absolute deviation from topological distance matrix | Topological Distance Matrix descriptor | 104.30371546362 |
| PaDEL | 2D | SpAD_Dt | Spectral absolute deviation from detour matrix | Detour Matrix descriptor | 142.175356195216 |
| PaDEL | 2D | SpAD_Dze | Spectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpAD_Dzi | Spectral absolute deviation from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpAD_Dzm | Spectral absolute deviation from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpAD_Dzp | Spectral absolute deviation from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpAD_Dzs | Spectral absolute deviation from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpAD_Dzv | Spectral absolute deviation from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpAD_DzZ | Spectral absolute deviation from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SPC.4 | Simple path cluster, order 4 | ChiPathCluster descriptor | NA |
| PaDEL | 2D | SPC.5 | Simple path cluster, order 5 | ChiPathCluster descriptor | NA |
| PaDEL | 2D | SPC.6 | Simple path cluster, order 6 | ChiPathCluster descriptor | NA |
| PaDEL | 2D | SpDiam_D | Spectral diameter from topological distance matrix | Topological Distance Matrix descriptor | 79.6947360820323 |
| PaDEL | 2D | SpDiam_Dt | Spectral diameter from detour matrix | Detour Matrix descriptor | 103.365315472874 |
| PaDEL | 2D | SpDiam_Dze | Spectral diameter from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpDiam_Dzi | Spectral diameter from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpDiam_Dzm | Spectral diameter from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpDiam_Dzp | Spectral diameter from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpDiam_Dzs | Spectral diameter from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpDiam_Dzv | Spectral diameter from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpDiam_DzZ | Spectral diameter from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| PaDEL | 2D | Spe | Sum of atomic Pauling electronegativities (scaled on carbon atom) | Constitutional descriptor | 27.1254901960784 |
| RDKit | 3D | SpherocityIndex | Molecular spherocity Index | Geometrical descriptor | 0.021143828526939 |
| PaDEL | 2D | SpMAD_D | Spectral mean absolute deviation from topological distance matrix | Topological Distance Matrix descriptor | 7.4502653902586 |
| PaDEL | 2D | SpMAD_Dt | Spectral mean absolute deviation from detour matrix | Detour Matrix descriptor | 10.1553825853726 |
| PaDEL | 2D | SpMAD_Dze | Spectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMAD_Dzi | Spectral mean absolute deviation from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMAD_Dzm | Spectral mean absolute deviation from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMAD_Dzp | Spectral mean absolute deviation from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMAD_Dzs | Spectral mean absolute deviation from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMAD_Dzv | Spectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMAD_DzZ | Spectral mean absolute deviation from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMax_D | Leading eigenvalue from topological distance matrix | Topological Distance Matrix descriptor | 52.1518577318102 |
| PaDEL | 2D | SpMax_Dt | Leading eigenvalue from detour matrix | Detour Matrix descriptor | 71.087678097608 |
| PaDEL | 2D | SpMax_Dze | Leading eigenvalue from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMax_Dzi | Leading eigenvalue from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMax_Dzm | Leading eigenvalue from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMax_Dzp | Leading eigenvalue from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMax_Dzs | Leading eigenvalue from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMax_Dzv | Leading eigenvalue from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMax_DzZ | Leading eigenvalue from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMax1_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax1_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax1_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax1_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax1_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax1_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax2_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax2_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax2_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax2_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax2_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax2_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax3_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax3_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax3_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax3_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax3_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax3_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax4_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax4_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax4_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax4_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax4_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax4_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax5_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax5_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax5_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax5_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax5_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax5_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax6_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax6_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax6_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax6_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax6_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax6_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax7_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax7_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax7_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax7_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax7_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax7_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax8_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax8_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax8_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax8_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax8_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax8_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin1_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin1_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin1_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin1_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin1_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin1_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin2_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin2_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin2_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin2_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin2_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin2_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin3_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin3_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin3_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin3_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin3_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin3_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin4_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin4_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin4_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin4_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin4_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin4_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin5_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin5_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin5_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin5_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin5_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin5_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin6_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin6_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin6_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin6_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin6_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin6_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin7_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin7_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin7_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin7_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin7_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin7_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin8_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin8_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin8_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin8_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin8_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin8_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SRW10 | Self-returning walk count of order 10 | WalkCount descriptor | 9.01663425631559 |
| PaDEL | 2D | SRW2 | Self-returning walk count of order 2 | WalkCount descriptor | 3.36729582998647 |
| PaDEL | 2D | SRW4 | Self-returning walk count of order 4 | WalkCount descriptor | 4.57471097850338 |
| PaDEL | 2D | SRW6 | Self-returning walk count of order 6 | WalkCount descriptor | 5.97888576490112 |
| PaDEL | 2D | SRW8 | Self-returning walk count of order 8 | WalkCount descriptor | 7.47363710849621 |
| PaDEL | 2D | SsAsH2 | Sum of atom-type E-State: -AsH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsBH2 | Sum of atom-type E-State: -BH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsBr | Sum of atom-type E-State: -Br | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsCH3 | Sum of atom-type E-State: -CH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsCl | Sum of atom-type E-State: -Cl | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | Sse | Sum of atomic Sanderson electronegativities (scaled on carbon atom) | Constitutional descriptor | 28.2068463219228 |
| PaDEL | 2D | SsF | Sum of atom-type E-State: -F | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsGeH3 | Sum of atom-type E-State: -GeH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsI | Sum of atom-type E-State: -I | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsLi | Sum of atom-type E-State: -Li | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SSm | Sum of atom-type E-State: -S- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsNH2 | Sum of atom-type E-State: -NH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsNH3p | Sum of atom-type E-State: -NH3+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsOH | Sum of atom-type E-State: -OH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsOm | Sum of atom-type E-State: -O- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsPbH3 | Sum of atom-type E-State: -PbH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsPH2 | Sum of atom-type E-State: -PH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssAsH | Sum of atom-type E-State: -AsH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssBe | Sum of atom-type E-State: -Be- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssBH | Sum of atom-type E-State: -BH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssCH2 | Sum of atom-type E-State: -CH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsSeH | Sum of atom-type E-State: -SeH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssGeH2 | Sum of atom-type E-State: -GeH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsSH | Sum of atom-type E-State: -SH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsSiH3 | Sum of atom-type E-State: -SiH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssNH | Sum of atom-type E-State: -NH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssNH2p | Sum of atom-type E-State: -NH2-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsSnH3 | Sum of atom-type E-State: -SnH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssO | Sum of atom-type E-State: -O- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssPbH2 | Sum of atom-type E-State: -PbH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssPH | Sum of atom-type E-State: -PH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssS | Sum of atom-type E-State: -S- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsssAs | Sum of atom-type E-State: >As- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsssB | Sum of atom-type E-State: -B< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsssCH | Sum of atom-type E-State: >CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssSe | Sum of atom-type E-State: -Se- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsssGeH | Sum of atom-type E-State: >GeH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssSiH2 | Sum of atom-type E-State: -SiH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsssN | Sum of atom-type E-State: >N- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssSnH2 | Sum of atom-type E-State: -SnH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsssNHp | Sum of atom-type E-State: >NH-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsssP | Sum of atom-type E-State: >P- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsssPbH | Sum of atom-type E-State: >PbH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssssBem | Sum of atom-type E-State: >Be<-2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssssBm | Sum of atom-type E-State: >B<- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssssC | Sum of atom-type E-State: >C< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssssGe | Sum of atom-type E-State: >Ge< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsssSiH | Sum of atom-type E-State: >SiH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsssSnH | Sum of atom-type E-State: >SnH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssssNp | Sum of atom-type E-State: >N<+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssssPb | Sum of atom-type E-State: >Pb< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsssssAs | Sum of atom-type E-State: ->As< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssssSi | Sum of atom-type E-State: >Si< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssssSn | Sum of atom-type E-State: >Sn< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SsssssP | Sum of atom-type E-State: ->P< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssssssS | Sum of atom-type E-State: >S<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SssssssSe | Sum of atom-type E-State: >Se<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | StCH | Sum of atom-type E-State: #CH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | StN | Sum of atom-type E-State: #N | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | StsC | Sum of atom-type E-State: #C- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | sumI | Sum of the intrinsic state values I | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | Sv | Sum of atomic van der Waals volumes (scaled on carbon atom) | Constitutional descriptor | 16.9371919397517 |
| PaDEL | 2D | SwHBa | Sum of E-States for weak hydrogen bond acceptors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SwHBd | Sum of E-States for weak hydrogen bond donors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 3D | TDB10e | 3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 72.7439739960295 |
| PaDEL | 3D | TDB10i | 3D topological distance based autocorrelation - lag 10 / weighted by first ionization potential | Auto correlation 3D descriptor | 1698.87026262781 |
| PaDEL | 3D | TDB10m | 3D topological distance based autocorrelation - lag 10 / weighted by mass | Auto correlation 3D descriptor | 196.633828798533 |
| PaDEL | 3D | TDB10p | 3D topological distance based autocorrelation - lag 10 / weighted by polarizabilities | Auto correlation 3D descriptor | 6.86446866846973 |
| PaDEL | 3D | TDB10r | 3D topological distance based autocorrelation - lag 10 / weighted by covalent radius | Auto correlation 3D descriptor | 1.77155603664116 |
| PaDEL | 3D | TDB10s | 3D topological distance based autocorrelation - lag 10 / weighted by I-state | Auto correlation 3D descriptor | 26.0862287712369 |
| PaDEL | 3D | TDB10u | 3D topological distance based autocorrelation - lag 10 / unweighted | Auto correlation 3D descriptor | 9.76026237647442 |
| PaDEL | 3D | TDB10v | 3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 787.539323385852 |
| PaDEL | 3D | TDB1e | 3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 9.73958714559853 |
| PaDEL | 3D | TDB1i | 3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation 3D descriptor | 178.695427315544 |
| PaDEL | 3D | TDB1m | 3D topological distance based autocorrelation - lag 1 / weighted by mass | Auto correlation 3D descriptor | 117.679418604013 |
| PaDEL | 3D | TDB1p | 3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation 3D descriptor | 2.27384005459001 |
| PaDEL | 3D | TDB1r | 3D topological distance based autocorrelation - lag 1 / weighted by covalent radius | Auto correlation 3D descriptor | 0.510015622021275 |
| PaDEL | 3D | TDB1s | 3D topological distance based autocorrelation - lag 1 / weighted by I-state | Auto correlation 3D descriptor | 4.26529349488752 |
| PaDEL | 3D | TDB1u | 3D topological distance based autocorrelation - lag 1 / unweighted | Auto correlation 3D descriptor | 1.24783968486599 |
| PaDEL | 3D | TDB1v | 3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 336.77559298159 |
| PaDEL | 3D | TDB2e | 3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 16.9883649212763 |
| PaDEL | 3D | TDB2i | 3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation 3D descriptor | 331.972704922019 |
| PaDEL | 3D | TDB2m | 3D topological distance based autocorrelation - lag 2 / weighted by mass | Auto correlation 3D descriptor | 157.182994567245 |
| PaDEL | 3D | TDB2p | 3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation 3D descriptor | 3.22538605329688 |
| PaDEL | 3D | TDB2r | 3D topological distance based autocorrelation - lag 2 / weighted by covalent radius | Auto correlation 3D descriptor | 0.744224382856505 |
| PaDEL | 3D | TDB2s | 3D topological distance based autocorrelation - lag 2 / weighted by I-state | Auto correlation 3D descriptor | 7.63320138050674 |
| PaDEL | 3D | TDB2u | 3D topological distance based autocorrelation - lag 2 / unweighted | Auto correlation 3D descriptor | 2.18997826949864 |
| PaDEL | 3D | TDB2v | 3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 457.999138042981 |
| PaDEL | 3D | TDB3e | 3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 22.908289503098 |
| PaDEL | 3D | TDB3i | 3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation 3D descriptor | 474.838312108961 |
| PaDEL | 3D | TDB3m | 3D topological distance based autocorrelation - lag 3 / weighted by mass | Auto correlation 3D descriptor | 170.198088867178 |
| PaDEL | 3D | TDB3p | 3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation 3D descriptor | 3.60365903994022 |
| PaDEL | 3D | TDB3r | 3D topological distance based autocorrelation - lag 3 / weighted by covalent radius | Auto correlation 3D descriptor | 0.865759081814958 |
| PaDEL | 3D | TDB3s | 3D topological distance based autocorrelation - lag 3 / weighted by I-state | Auto correlation 3D descriptor | 9.63115842056304 |
| PaDEL | 3D | TDB3u | 3D topological distance based autocorrelation - lag 3 / unweighted | Auto correlation 3D descriptor | 2.9894238609823 |
| PaDEL | 3D | TDB3v | 3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 501.677335987112 |
| PaDEL | 3D | TDB4e | 3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 30.513777915149 |
| PaDEL | 3D | TDB4i | 3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation 3D descriptor | 626.253254197485 |
| PaDEL | 3D | TDB4m | 3D topological distance based autocorrelation - lag 4 / weighted by mass | Auto correlation 3D descriptor | 201.966539435722 |
| PaDEL | 3D | TDB4p | 3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation 3D descriptor | 4.18471287479558 |
| PaDEL | 3D | TDB4r | 3D topological distance based autocorrelation - lag 4 / weighted by covalent radius | Auto correlation 3D descriptor | 1.06278390312676 |
| PaDEL | 3D | TDB4s | 3D topological distance based autocorrelation - lag 4 / weighted by I-state | Auto correlation 3D descriptor | 13.7350871744311 |
| PaDEL | 3D | TDB4u | 3D topological distance based autocorrelation - lag 4 / unweighted | Auto correlation 3D descriptor | 3.84781764040054 |
| PaDEL | 3D | TDB4v | 3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 591.562636720578 |
| PaDEL | 3D | TDB5e | 3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 39.8766953237784 |
| PaDEL | 3D | TDB5i | 3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation 3D descriptor | 821.650279720378 |
| PaDEL | 3D | TDB5m | 3D topological distance based autocorrelation - lag 5 / weighted by mass | Auto correlation 3D descriptor | 259.305165482563 |
| PaDEL | 3D | TDB5p | 3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation 3D descriptor | 5.69171334235312 |
| PaDEL | 3D | TDB5r | 3D topological distance based autocorrelation - lag 5 / weighted by covalent radius | Auto correlation 3D descriptor | 1.40356062327966 |
| PaDEL | 3D | TDB5s | 3D topological distance based autocorrelation - lag 5 / weighted by I-state | Auto correlation 3D descriptor | 16.7523584029461 |
| PaDEL | 3D | TDB5u | 3D topological distance based autocorrelation - lag 5 / unweighted | Auto correlation 3D descriptor | 5.02448199587716 |
| PaDEL | 3D | TDB5v | 3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 802.560950827546 |
| PaDEL | 3D | TDB6e | 3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 46.2505127555356 |
| PaDEL | 3D | TDB6i | 3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation 3D descriptor | 917.504836836511 |
| PaDEL | 3D | TDB6m | 3D topological distance based autocorrelation - lag 6 / weighted by mass | Auto correlation 3D descriptor | 356.846352859675 |
| PaDEL | 3D | TDB6p | 3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation 3D descriptor | 7.96291785815508 |
| PaDEL | 3D | TDB6r | 3D topological distance based autocorrelation - lag 6 / weighted by covalent radius | Auto correlation 3D descriptor | 1.84229164803687 |
| PaDEL | 3D | TDB6s | 3D topological distance based autocorrelation - lag 6 / weighted by I-state | Auto correlation 3D descriptor | 27.0092286411619 |
| PaDEL | 3D | TDB6u | 3D topological distance based autocorrelation - lag 6 / unweighted | Auto correlation 3D descriptor | 5.93835134254725 |
| PaDEL | 3D | TDB6v | 3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 1076.62395527661 |
| PaDEL | 3D | TDB7e | 3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 51.5764487754495 |
| PaDEL | 3D | TDB7i | 3D topological distance based autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation 3D descriptor | 1094.49404217384 |
| PaDEL | 3D | TDB7m | 3D topological distance based autocorrelation - lag 7 / weighted by mass | Auto correlation 3D descriptor | 252.685766440886 |
| PaDEL | 3D | TDB7p | 3D topological distance based autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation 3D descriptor | 8.03971890785972 |
| PaDEL | 3D | TDB7r | 3D topological distance based autocorrelation - lag 7 / weighted by covalent radius | Auto correlation 3D descriptor | 1.82597793660796 |
| PaDEL | 3D | TDB7s | 3D topological distance based autocorrelation - lag 7 / weighted by I-state | Auto correlation 3D descriptor | 18.6960778565356 |
| PaDEL | 3D | TDB7u | 3D topological distance based autocorrelation - lag 7 / unweighted | Auto correlation 3D descriptor | 6.85500505601936 |
| PaDEL | 3D | TDB7v | 3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 1016.11215014249 |
| PaDEL | 3D | TDB8e | 3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 57.4946008531221 |
| PaDEL | 3D | TDB8i | 3D topological distance based autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation 3D descriptor | 1252.36142661667 |
| PaDEL | 3D | TDB8m | 3D topological distance based autocorrelation - lag 8 / weighted by mass | Auto correlation 3D descriptor | 239.141368834415 |
| PaDEL | 3D | TDB8p | 3D topological distance based autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation 3D descriptor | 8.73603400560531 |
| PaDEL | 3D | TDB8r | 3D topological distance based autocorrelation - lag 8 / weighted by covalent radius | Auto correlation 3D descriptor | 1.95956063754591 |
| PaDEL | 3D | TDB8s | 3D topological distance based autocorrelation - lag 8 / weighted by I-state | Auto correlation 3D descriptor | 18.6021496611866 |
| PaDEL | 3D | TDB8u | 3D topological distance based autocorrelation - lag 8 / unweighted | Auto correlation 3D descriptor | 7.84556055417336 |
| PaDEL | 3D | TDB8v | 3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 1048.90721246121 |
| PaDEL | 3D | TDB9e | 3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 63.6821181050272 |
| PaDEL | 3D | TDB9i | 3D topological distance based autocorrelation - lag 9 / weighted by first ionization potential | Auto correlation 3D descriptor | 1473.06090609184 |
| PaDEL | 3D | TDB9m | 3D topological distance based autocorrelation - lag 9 / weighted by mass | Auto correlation 3D descriptor | 180.167424798475 |
| PaDEL | 3D | TDB9p | 3D topological distance based autocorrelation - lag 9 / weighted by polarizabilities | Auto correlation 3D descriptor | 7.6247496541742 |
| PaDEL | 3D | TDB9r | 3D topological distance based autocorrelation - lag 9 / weighted by covalent radius | Auto correlation 3D descriptor | 1.77833239404917 |
| PaDEL | 3D | TDB9s | 3D topological distance based autocorrelation - lag 9 / weighted by I-state | Auto correlation 3D descriptor | 18.9398841040106 |
| PaDEL | 3D | TDB9u | 3D topological distance based autocorrelation - lag 9 / unweighted | Auto correlation 3D descriptor | 8.78370588676864 |
| PaDEL | 3D | TDB9v | 3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 855.662844906735 |
| PaDEL | 3D | Te | T total size index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 15.291471864706 |
| PaDEL | 3D | THSA | Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 | CPSA descriptor | 431.249172451843 |
| PaDEL | 3D | Ti | T total size index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 15.691242608919 |
| PaDEL | 2D | TIC0 | Total information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 38.4943336016327 |
| PaDEL | 2D | TIC1 | Total information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 88.0766128046321 |
| PaDEL | 2D | TIC2 | Total information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 107.851050315449 |
| PaDEL | 2D | TIC3 | Total information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 119.851050315449 |
| PaDEL | 2D | TIC4 | Total information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 121.851050315449 |
| PaDEL | 2D | TIC5 | Total information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 119.851050315449 |
| PaDEL | 3D | Tm | T total size index / weighted by relative mass | PaDEL WHIM descriptor | 12.856888874196 |
| PaDEL | 2D | topoDiameter | Topological diameter | Topological descriptor | 10 |
| PaDEL | 2D | TopoPSA | Topological polar surface area | TPSA descriptor | 46.53 |
| PaDEL | 2D | topoRadius | Topological radius (minimum atom eccentricity) | Topological descriptor | 5 |
| PaDEL | 2D | topoShape | Petitjean topological shape index | Topological descriptor | 1 |
| PaDEL | 3D | Tp | T total size index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 14.1171558183595 |
| PaDEL | 2D | TPC | Total path count (up to order 10) | Path Count descriptor | 165 |
| PaDEL | 2D | TpiPC | Total conventional bond order | Path Count descriptor | 6.18001665365257 |
| RDKit | 2D | TPSA | Topological polar surface area | Molecular property descriptor | 46.53 |
| PaDEL | 2D | TPSA | Topological polar surface area | Molecular property descriptor | 130.664728949025 |
| Pybel | 2D | TPSA | Topological polar surface area | Molecular property descriptor | 46.53 |
| PaDEL | 3D | Ts | T total size index / weighted by relative I-state | PaDEL WHIM descriptor | 15.3909865259289 |
| PaDEL | 2D | TSRW | Total self-return walk count | WalkCount descriptor | 9.2620785673806 |
| PaDEL | 3D | Tu | T total size index / unweighted | PaDEL WHIM descriptor | 15.4353017342092 |
| PaDEL | 3D | Tv | T total size index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 13.6332913023369 |
| PaDEL | 2D | TWC | Total walk count (up to order 10) | WalkCount descriptor | 93.7831942311198 |
| PaDEL | 2D | VABC | Van der Waals volume calculated using the method proposed in [Zhao, Yuan H. and Abraham, Michael H. and Zissimos, Andreas M., Fast Calculation of van der Waals Volume as a Sum of Atomic and Bond Contributions and Its Application to Drug Compounds, The Journal of Organic Chemistry, 2003, 68:7368-7373] | VABC descriptor | 191.380676183017 |
| PaDEL | 2D | VAdjMat | Vertex adjacency information (magnitude) | VAdjMa descriptor | 4.8073549220576 |
| PaDEL | 2D | VC.3 | Valence cluster, order 3 | ChiCluster descriptor | NA |
| PaDEL | 2D | VC.4 | Valence cluster, order 4 | ChiCluster descriptor | NA |
| PaDEL | 2D | VC.5 | Valence cluster, order 5 | ChiCluster descriptor | NA |
| PaDEL | 2D | VC.6 | Valence cluster, order 6 | ChiCluster descriptor | NA |
| PaDEL | 2D | VCH.3 | Valence chain, order 3 | ChiChain descriptor | NA |
| PaDEL | 2D | VCH.4 | Valence chain, order 4 | ChiChain descriptor | NA |
| PaDEL | 2D | VCH.5 | Valence chain, order 5 | ChiChain descriptor | NA |
| PaDEL | 2D | VCH.6 | Valence chain, order 6 | ChiChain descriptor | NA |
| PaDEL | 2D | VCH.7 | Valence chain, order 7 | ChiChain descriptor | NA |
| PaDEL | 3D | Ve | V total size index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 51.0182479654743 |
| PaDEL | 2D | VE1_D | Coefficient sum of the last eigenvector from topological distance matrix | Topological Distance Matrix descriptor | 0.177713280618504 |
| PaDEL | 2D | VE1_Dt | Coefficient sum of the last eigenvector from detour matrix | Detour Matrix descriptor | 0.15462926501797 |
| PaDEL | 2D | VE1_Dze | Coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE1_Dzi | Coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE1_Dzm | Coefficient sum of the last eigenvector from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE1_Dzp | Coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE1_Dzs | Coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE1_Dzv | Coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE1_DzZ | Coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE2_D | Average coefficient sum of the last eigenvector from topological distance matrix | Topological Distance Matrix descriptor | 0.012693805758465 |
| PaDEL | 2D | VE2_Dt | Average coefficient sum of the last eigenvector from detour matrix | Detour Matrix descriptor | 0.011044947501284 |
| PaDEL | 2D | VE2_Dze | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE2_Dzi | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE2_Dzm | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE2_Dzp | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE2_Dzs | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE2_Dzv | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE2_DzZ | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE3_D | Logarithmic coefficient sum of the last eigenvector from topological distance matrix | Topological Distance Matrix descriptor | -2.41861733461317 |
| PaDEL | 2D | VE3_Dt | Logarithmic coefficient sum of the last eigenvector from detour matrix | Detour Matrix descriptor | -2.61341481194068 |
| PaDEL | 2D | VE3_Dze | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE3_Dzi | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE3_Dzm | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE3_Dzp | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE3_Dzs | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE3_Dzv | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE3_DzZ | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| PaDEL | 3D | Vi | V total size index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 54.6146462207994 |
| PaDEL | 3D | Vm | V total size index / weighted by relative mass | PaDEL WHIM descriptor | 31.4124855939624 |
| PaDEL | 3D | Vp | V total size index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 39.237990693896 |
| PaDEL | 2D | VP.0 | Valence path, order 0 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | VP.1 | Valence path, order 1 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | VP.2 | Valence path, order 2 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | VP.3 | Valence path, order 3 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | VP.4 | Valence path, order 4 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | VP.5 | Valence path, order 5 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | VP.6 | Valence path, order 6 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | VP.7 | Valence path, order 7 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | VPC.4 | Valence path cluster, order 4 | ChiPathCluster descriptor | NA |
| PaDEL | 2D | VPC.5 | Valence path cluster, order 5 | ChiPathCluster descriptor | NA |
| PaDEL | 2D | VPC.6 | Valence path cluster, order 6 | ChiPathCluster descriptor | NA |
| PaDEL | 2D | VR1_D | Randic-like eigenvector-based index from topological distance matrix | Topological Distance Matrix descriptor | 159.211488037315 |
| PaDEL | 2D | VR1_Dt | Randic-like eigenvector-based index from detour matrix | Detour Matrix descriptor | 126.842700700077 |
| PaDEL | 2D | VR1_Dze | Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR1_Dzi | Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR1_Dzm | Randic-like eigenvector-based index from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR1_Dzp | Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR1_Dzs | Randic-like eigenvector-based index from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR1_Dzv | Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR1_DzZ | Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR2_D | Normalized Randic-like eigenvector-based index from topological distance matrix | Topological Distance Matrix descriptor | 11.3722491455225 |
| PaDEL | 2D | VR2_Dt | Normalized Randic-like eigenvector-based index from detour matrix | Detour Matrix descriptor | 9.06019290714837 |
| PaDEL | 2D | VR2_Dze | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR2_Dzi | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR2_Dzm | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR2_Dzp | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR2_Dzs | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR2_Dzv | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR2_DzZ | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR3_D | Logarithmic Randic-like eigenvector-based index from topological distance matrix | Topological Distance Matrix descriptor | 7.09832680458329 |
| PaDEL | 2D | VR3_Dt | Logarithmic Randic-like eigenvector-based index from detour matrix | Detour Matrix descriptor | 6.78012683827248 |
| PaDEL | 2D | VR3_Dze | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR3_Dzi | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR3_Dzm | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR3_Dzp | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR3_Dzs | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR3_Dzv | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VR3_DzZ | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| PaDEL | 3D | Vs | V total size index / weighted by relative I-state | PaDEL WHIM descriptor | 51.8179427279949 |
| RDKit | 2D | VSA_EState1 | VSA EState Descriptor 1 | MOE-type descriptor | 4.98777588813303 |
| RDKit | 2D | VSA_EState2 | VSA EState Descriptor 2 | MOE-type descriptor | 11.3269397203326 |
| RDKit | 2D | VSA_EState3 | VSA EState Descriptor 3 | MOE-type descriptor | 9.00046407761911 |
| RDKit | 2D | VSA_EState4 | VSA EState Descriptor 4 | MOE-type descriptor | 0.471206538170824 |
| RDKit | 2D | VSA_EState5 | VSA EState Descriptor 5 | MOE-type descriptor | -0.186520192953724 |
| RDKit | 2D | VSA_EState6 | VSA EState Descriptor 6 | MOE-type descriptor | 6.0278302154195 |
| RDKit | 2D | VSA_EState7 | VSA EState Descriptor 7 | MOE-type descriptor | 1.88162837511548 |
| RDKit | 2D | VSA_EState8 | VSA EState Descriptor 8 | MOE-type descriptor | 2.4906753781632 |
| PaDEL | 3D | Vu | V total size index / unweighted | PaDEL WHIM descriptor | 51.8613142988096 |
| PaDEL | 3D | Vv | V total size index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 35.9713011815946 |
| PaDEL | 3D | WNSA.1 | PNSA-1 * total molecular surface area /1000 | CPSA descriptor | 102.953556357173 |
| PaDEL | 3D | WNSA.2 | PNSA-2 * total molecular surface area / 1000 | CPSA descriptor | -127.213243083993 |
| PaDEL | 3D | WNSA.3 | PNSA-3 * total molecular surface area / 1000 | CPSA descriptor | -16.1606030525569 |
| PaDEL | 2D | WPATH | Weiner path number | Wiener Numbers descriptor | 350 |
| PaDEL | 2D | WPOL | Weiner polarity number | Wiener Numbers descriptor | 16 |
| PaDEL | 3D | WPSA.1 | PPSA-1 * total molecular surface area / 1000 | CPSA descriptor | 212.793676230371 |
| PaDEL | 3D | WPSA.2 | PPSA-2 * total molecular surface area /1000 | CPSA descriptor | 262.935780160107 |
| PaDEL | 3D | WPSA.3 | PPSA-3 * total molecular surface area / 1000 | CPSA descriptor | 15.0261489775177 |
| PaDEL | 2D | WTPT.1 | Molecular ID | PaDEL Weighted Path descriptor | 27.3837113727968 |
| PaDEL | 2D | WTPT.2 | Molecular ID / number of atoms | PaDEL Weighted Path descriptor | 1.9559793837712 |
| PaDEL | 2D | WTPT.3 | Sum of path lengths starting from heteroatoms | PaDEL Weighted Path descriptor | 8.014176247563 |
| PaDEL | 2D | WTPT.4 | Sum of path lengths starting from oxygens | PaDEL Weighted Path descriptor | 8.014176247563 |
| PaDEL | 2D | XLogP | XLogP | XLogP descriptor | 1.939 |
| PaDEL | 2D | Zagreb | Sum of the squares of atom degree over all heavy atoms i | Zagreb Index descriptor | 62 |
| PaDEL | 2D | ZMIC0 | Z-modified information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 50.2358775935488 |
| PaDEL | 2D | ZMIC1 | Z-modified information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 28.6727362029586 |
| PaDEL | 2D | ZMIC2 | Z-modified information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 22.8182901793831 |
| PaDEL | 2D | ZMIC3 | Z-modified information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 19.3792117193008 |
| PaDEL | 2D | ZMIC4 | Z-modified information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 20.181313125603 |
| PaDEL | 2D | ZMIC5 | Z-modified information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 20.3818384771785 |
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