Trioxsalen
| Tool | Type | Descriptor | Description | Descriptor class | Result |
|---|---|---|---|---|---|
| PaDEL | 2D | AATS0e | Average Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.8015151724138 |
| PaDEL | 2D | AATS0i | Average Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 156.913333343396 |
| PaDEL | 2D | AATS0m | Average Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 96.5446367241379 |
| PaDEL | 2D | AATS0p | Average Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 1.59688161579959 |
| 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 | 239.703927191547 |
| PaDEL | 2D | AATS1e | Average Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.7789750967742 |
| PaDEL | 2D | AATS1i | Average Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 141.268006448058 |
| PaDEL | 2D | AATS1m | Average Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 100.832345 |
| PaDEL | 2D | AATS1p | Average Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 1.90657521677419 |
| 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 | 284.507210687611 |
| PaDEL | 2D | AATS2e | Average Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.76724083018868 |
| PaDEL | 2D | AATS2i | Average Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 149.229851298759 |
| PaDEL | 2D | AATS2m | Average Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 91.873834509434 |
| PaDEL | 2D | AATS2p | Average Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 1.65736990176681 |
| 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 | 247.346561773466 |
| PaDEL | 2D | AATS3e | Average Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.94517715254238 |
| PaDEL | 2D | AATS3i | Average Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 147.491930217314 |
| PaDEL | 2D | AATS3m | Average Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 84.7811929661017 |
| PaDEL | 2D | AATS3p | Average Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 1.65704629416949 |
| 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 | 244.757019157869 |
| PaDEL | 2D | AATS4e | Average Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.80426417391306 |
| PaDEL | 2D | AATS4i | Average Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 153.684946772834 |
| PaDEL | 2D | AATS4m | Average Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 65.1150731739131 |
| PaDEL | 2D | AATS4p | Average Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 1.42844439437598 |
| 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 | 200.827958719892 |
| PaDEL | 2D | AATS5e | Average Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.71429917460318 |
| PaDEL | 2D | AATS5i | Average Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 153.622327843181 |
| PaDEL | 2D | AATS5m | Average Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 54.8671038412699 |
| PaDEL | 2D | AATS5p | Average Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 1.33356175214914 |
| 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 | 181.11096457489 |
| PaDEL | 2D | AATS6e | Average Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.62100128571429 |
| PaDEL | 2D | AATS6i | Average Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 159.33746711472 |
| PaDEL | 2D | AATS6m | Average Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 39.6991234642857 |
| PaDEL | 2D | AATS6p | Average Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 1.11167567845788 |
| 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 | 141.183694122796 |
| PaDEL | 2D | AATS7e | Average Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.41978106666667 |
| PaDEL | 2D | AATS7i | Average Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 174.028474317388 |
| PaDEL | 2D | AATS7m | Average Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 23.3837241999999 |
| PaDEL | 2D | AATS7p | Average Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 0.773609622293889 |
| 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 | 92.1131481225624 |
| PaDEL | 2D | AATS8e | Average Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.4689512 |
| PaDEL | 2D | AATS8i | Average Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 155.274715025257 |
| PaDEL | 2D | AATS8m | Average Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 24.378875 |
| PaDEL | 2D | AATS8p | Average Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 1.09001226773333 |
| 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 | 125.087943034535 |
| PaDEL | 2D | AATSC0c | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by charges | Auto correlation descriptor | 0.012940795959385 |
| PaDEL | 2D | AATSC0e | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.094190439952437 |
| PaDEL | 2D | AATSC0i | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 1.36971765032651 |
| PaDEL | 2D | AATSC0m | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 34.5985094839477 |
| PaDEL | 2D | AATSC0p | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 0.239454460686321 |
| 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 | 50.2643890066492 |
| PaDEL | 2D | AATSC1c | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | -0.00763015075473 |
| PaDEL | 2D | AATSC1e | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.001710671320624 |
| PaDEL | 2D | AATSC1i | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | -0.089592746378385 |
| PaDEL | 2D | AATSC1m | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 2.1712901022592 |
| PaDEL | 2D | AATSC1p | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | -0.011827568528844 |
| 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 | 0.416215156699373 |
| PaDEL | 2D | AATSC2c | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | 0.002153008230027 |
| PaDEL | 2D | AATSC2e | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.018217000516007 |
| PaDEL | 2D | AATSC2i | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 0.198238880988514 |
| PaDEL | 2D | AATSC2m | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 12.751287117874 |
| PaDEL | 2D | AATSC2p | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 0.041975554710783 |
| 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 | 14.1114197529614 |
| PaDEL | 2D | AATSC3c | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | -0.001525134071661 |
| PaDEL | 2D | AATSC3e | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.017915578467926 |
| PaDEL | 2D | AATSC3i | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | -0.138246578065702 |
| PaDEL | 2D | AATSC3m | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | -6.2859468398799 |
| PaDEL | 2D | AATSC3p | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | -0.025490471071212 |
| 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 | -6.75919836848003 |
| PaDEL | 2D | AATSC4c | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | 0.001171492979406 |
| PaDEL | 2D | AATSC4e | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.003866975684571 |
| PaDEL | 2D | AATSC4i | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | -0.01400345451048 |
| PaDEL | 2D | AATSC4m | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | -5.2756345339227 |
| PaDEL | 2D | AATSC4p | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | -0.007102170849374 |
| 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 | -4.86036188281964 |
| PaDEL | 2D | AATSC5c | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | -0.001463039714402 |
| PaDEL | 2D | AATSC5e | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.012940701583527 |
| PaDEL | 2D | AATSC5i | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | -0.452747013227296 |
| PaDEL | 2D | AATSC5m | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | -11.3752563301436 |
| PaDEL | 2D | AATSC5p | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | -0.082636177876734 |
| 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 | -18.6589280300346 |
| PaDEL | 2D | AATSC6c | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 0.001200860597709 |
| PaDEL | 2D | AATSC6e | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.006142705367759 |
| PaDEL | 2D | AATSC6i | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | -0.405307735214084 |
| PaDEL | 2D | AATSC6m | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | -8.53382069022846 |
| PaDEL | 2D | AATSC6p | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | -0.075688298733256 |
| 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 | -17.1833695608625 |
| PaDEL | 2D | AATSC7c | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | -0.000673768527771 |
| PaDEL | 2D | AATSC7e | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.006429848381556 |
| PaDEL | 2D | AATSC7i | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 0.699667311223508 |
| PaDEL | 2D | AATSC7m | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 15.0740256248646 |
| PaDEL | 2D | AATSC7p | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 0.130206230924227 |
| 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 | 29.5063473748666 |
| PaDEL | 2D | AATSC8c | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | 0.00059102670735 |
| PaDEL | 2D | AATSC8e | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.007724987078874 |
| PaDEL | 2D | AATSC8i | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | -1.18941564263999 |
| PaDEL | 2D | AATSC8m | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | -26.1005499621086 |
| PaDEL | 2D | AATSC8p | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | -0.218209331016923 |
| 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 | -48.4560121012756 |
| Pybel | 1D | abonds | Number of aromatic bonds | Constitutional descriptor | 15 |
| PaDEL | 3D | Ae | A total size index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 33.2444393907775 |
| PaDEL | 3D | Ai | A total size index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 36.6020610909069 |
| PaDEL | 2D | ALogP | Ghose-Crippen LogKow | ALOGP descriptor | 1.5878 |
| PaDEL | 2D | ALogp2 | Square of AlogP | ALOGP descriptor | 2.52110884 |
| PaDEL | 3D | Am | A total size index / weighted by relative mass | PaDEL WHIM descriptor | 16.4511162763502 |
| PaDEL | 2D | AMR | Molar refractivity | ALOGP descriptor | 69.2681 |
| PaDEL | 2D | AMW | Average molecular weight (Molecular weight / Total number of atoms) | PaDEL Weight descriptor | 7.864780836 |
| PaDEL | 3D | Ap | A total size index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 23.2036450410906 |
| PaDEL | 2D | apol | Sum of the atomic polarizabilities (including implicit hydrogens) | APol descriptor | 35.047516 |
| PaDEL | 3D | As | A total size index / weighted by relative I-state | PaDEL WHIM descriptor | 33.7886774134341 |
| 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 | 0.499479741104785 |
| Pybel | 1D | atoms | Number of atoms | Constitutional descriptor | 29 |
| PaDEL | 2D | ATS0e | Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 226.24394 |
| PaDEL | 2D | ATS0i | Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 4550.48666695849 |
| PaDEL | 2D | ATS0m | Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 2799.794465 |
| PaDEL | 2D | ATS0p | Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 46.309566858188 |
| 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 | 6951.41388855485 |
| PaDEL | 2D | ATS1e | Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 241.148228 |
| PaDEL | 2D | ATS1i | Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 4379.3081998898 |
| PaDEL | 2D | ATS1m | Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 3125.802695 |
| PaDEL | 2D | ATS1p | Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 59.10383172 |
| 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 | 8819.72353131595 |
| PaDEL | 2D | ATS2e | Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 411.663764 |
| PaDEL | 2D | ATS2i | Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 7909.18211883424 |
| PaDEL | 2D | ATS2m | Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 4869.313229 |
| PaDEL | 2D | ATS2p | Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 87.8406047936409 |
| 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 | 13109.3677739937 |
| PaDEL | 2D | ATS3e | Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 468.765452000001 |
| PaDEL | 2D | ATS3i | Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 8702.0238828215 |
| PaDEL | 2D | ATS3m | Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 5002.090385 |
| PaDEL | 2D | ATS3p | Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 97.7657313559999 |
| 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 | 14440.6641303142 |
| PaDEL | 2D | ATS4e | Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 538.494228000001 |
| PaDEL | 2D | ATS4i | Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 10604.2613273255 |
| PaDEL | 2D | ATS4m | Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 4492.94004900001 |
| PaDEL | 2D | ATS4p | Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 98.5626632119429 |
| 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 | 13857.1291516725 |
| PaDEL | 2D | ATS5e | Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 486.000848000001 |
| PaDEL | 2D | ATS5i | Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 9678.2066541204 |
| PaDEL | 2D | ATS5m | Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 3456.62754200001 |
| PaDEL | 2D | ATS5p | Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 84.014390385396 |
| 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 | 11409.9907682181 |
| PaDEL | 2D | ATS6e | Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 426.776072 |
| PaDEL | 2D | ATS6i | Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 8922.89815842429 |
| PaDEL | 2D | ATS6m | Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 2223.150914 |
| PaDEL | 2D | ATS6p | Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 62.2538379936411 |
| 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 | 7906.28687087659 |
| PaDEL | 2D | ATS7e | Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 333.890148 |
| PaDEL | 2D | ATS7i | Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 7831.28134428248 |
| PaDEL | 2D | ATS7m | Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 1052.267589 |
| PaDEL | 2D | ATS7p | Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 34.812433003225 |
| 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 | 4145.09166551531 |
| PaDEL | 2D | ATS8e | Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 112.034268 |
| PaDEL | 2D | ATS8i | Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 2329.12072537885 |
| PaDEL | 2D | ATS8m | Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 365.683125 |
| PaDEL | 2D | ATS8p | Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 16.350184016 |
| 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 | 1876.31914551803 |
| PaDEL | 2D | ATSC0c | Centered Broto-Moreau autocorrelation - lag 0 / weighted by charges | Auto correlation descriptor | 0.375283082822162 |
| PaDEL | 2D | ATSC0e | Centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2.73152275862069 |
| PaDEL | 2D | ATSC0i | Centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 39.7218118594688 |
| PaDEL | 2D | ATSC0m | Centered Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 1003.35677503448 |
| PaDEL | 2D | ATSC0p | Centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 6.94417935990331 |
| 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 | 1457.66728119283 |
| PaDEL | 2D | ATSC1c | Centered Broto-Moreau autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | -0.236534673396645 |
| PaDEL | 2D | ATSC1e | Centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.053030810939358 |
| PaDEL | 2D | ATSC1i | Centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | -2.77737513772993 |
| PaDEL | 2D | ATSC1m | Centered Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 67.3099931700351 |
| PaDEL | 2D | ATSC1p | Centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | -0.366654624394153 |
| 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 | 12.9026698576806 |
| PaDEL | 2D | ATSC2c | Centered Broto-Moreau autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | 0.114109436191412 |
| PaDEL | 2D | ATSC2e | Centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.965501027348394 |
| PaDEL | 2D | ATSC2i | Centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 10.5066606923912 |
| PaDEL | 2D | ATSC2m | Centered Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 675.818217247324 |
| PaDEL | 2D | ATSC2p | Centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 2.22470439967151 |
| 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 | 747.905246906955 |
| PaDEL | 2D | ATSC3c | Centered Broto-Moreau autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | -0.08998291022799 |
| PaDEL | 2D | ATSC3e | Centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | -1.05701912960761 |
| PaDEL | 2D | ATSC3i | Centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | -8.15654810587639 |
| PaDEL | 2D | ATSC3m | Centered Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | -370.870863552914 |
| PaDEL | 2D | ATSC3p | Centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | -1.50393779320149 |
| 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 | -398.792703740322 |
| PaDEL | 2D | ATSC4c | Centered Broto-Moreau autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | 0.080833015578991 |
| PaDEL | 2D | ATSC4e | Centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.266821322235432 |
| PaDEL | 2D | ATSC4i | Centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | -0.9662383612231 |
| PaDEL | 2D | ATSC4m | Centered Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | -364.018782840666 |
| PaDEL | 2D | ATSC4p | Centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | -0.490049788606806 |
| 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 | -335.364969914555 |
| PaDEL | 2D | ATSC5c | Centered Broto-Moreau autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | -0.092171502007294 |
| PaDEL | 2D | ATSC5e | Centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.815264199762188 |
| PaDEL | 2D | ATSC5i | Centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | -28.5230618333197 |
| PaDEL | 2D | ATSC5m | Centered Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | -716.641148799049 |
| PaDEL | 2D | ATSC5p | Centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | -5.20607920623422 |
| 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 | -1175.51246589218 |
| PaDEL | 2D | ATSC6c | Centered Broto-Moreau autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 0.067248193471676 |
| PaDEL | 2D | ATSC6e | Centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.34399150059453 |
| PaDEL | 2D | ATSC6i | Centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | -22.6972331719887 |
| PaDEL | 2D | ATSC6m | Centered Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | -477.893958652794 |
| PaDEL | 2D | ATSC6p | Centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | -4.23854472906235 |
| 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 | -962.2686954083 |
| PaDEL | 2D | ATSC7c | Centered Broto-Moreau autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | -0.030319583749698 |
| PaDEL | 2D | ATSC7e | Centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.289343177170038 |
| PaDEL | 2D | ATSC7i | Centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 31.4850290050579 |
| PaDEL | 2D | ATSC7m | Centered Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 678.331153118906 |
| PaDEL | 2D | ATSC7p | Centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 5.8592803915902 |
| 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 | 1327.785631869 |
| PaDEL | 2D | ATSC8c | Centered Broto-Moreau autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | 0.008865400610256 |
| PaDEL | 2D | ATSC8e | Centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.115874806183116 |
| PaDEL | 2D | ATSC8i | Centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | -17.8412346395998 |
| PaDEL | 2D | ATSC8m | Centered Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | -391.508249431629 |
| PaDEL | 2D | ATSC8p | Centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | -3.27313996525385 |
| 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 | -726.840181519135 |
| PaDEL | 3D | Au | A total size index / unweighted | PaDEL WHIM descriptor | 34.0027238250596 |
| PaDEL | 3D | Av | A total size index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 20.5096282940279 |
| 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 | 2.62632429155133 |
| PaDEL | 2D | BCUTc.1h | nlow highest partial charge weighted BCUTS | BCUT descriptor | 0.323663203654239 |
| PaDEL | 2D | BCUTc.1l | nhigh lowest partial charge weighted BCUTS | BCUT descriptor | -0.313574031497549 |
| PaDEL | 2D | BCUTp.1h | nlow highest polarizability weighted BCUTS | BCUT descriptor | 10.2485426401423 |
| PaDEL | 2D | BCUTp.1l | nhigh lowest polarizability weighted BCUTS | BCUT descriptor | 4.50392869588326 |
| PaDEL | 2D | BCUTw.1h | nlow highest atom weighted BCUTS | BCUT descriptor | 15.9969252007426 |
| PaDEL | 2D | BCUTw.1l | nhigh lowest atom weighted BCUTS | BCUT descriptor | 11.9 |
| RDKit | 2D | BertzCT | A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981). | Topological descriptor | 790.42410105044 |
| PaDEL | 2D | BIC0 | Bond information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 0.263473553023855 |
| PaDEL | 2D | BIC1 | Bond information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 0.596312888528233 |
| PaDEL | 2D | BIC2 | Bond information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 0.685737685680206 |
| PaDEL | 2D | BIC3 | Bond information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 0.798394617912925 |
| PaDEL | 2D | BIC4 | Bond information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 0.838110215155661 |
| PaDEL | 2D | BIC5 | Bond information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 0.838110215155661 |
| Pybel | 1D | bonds | Number of bonds | Constitutional descriptor | 31 |
| 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 | 17.908484 |
| 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 | 3 |
| PaDEL | 2D | C2SP2 | Doubly bound carbon bound to two other carbons | PaDEL Carbon Types descriptor | 6 |
| PaDEL | 2D | C3SP2 | Doubly bound carbon bound to three other carbons | PaDEL Carbon Types descriptor | 4 |
| RDKit | 2D | Chi0 | From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 12.1543360594497 |
| 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 | 9.95679567896047 |
| RDKit | 2D | Chi0v | From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 9.95679567896047 |
| RDKit | 2D | Chi1 | From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 8.0585506480638 |
| RDKit | 2D | Chi1n | Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991). | Connectivity descriptor | 5.50267153372854 |
| RDKit | 2D | Chi1v | From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 5.50267153372854 |
| 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 | 4.40210077908988 |
| RDKit | 2D | Chi2v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 4.40210077908988 |
| 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 | 3.07150641419203 |
| RDKit | 2D | Chi3v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 3.07150641419203 |
| 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 | 2.26936361732435 |
| RDKit | 2D | Chi4v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 2.26936361732435 |
| PaDEL | 2D | CIC0 | Complementary information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 3.48542780757324 |
| PaDEL | 2D | CIC1 | Complementary information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 1.75151681101625 |
| PaDEL | 2D | CIC2 | Complementary information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 1.28566250052222 |
| PaDEL | 2D | CIC3 | Complementary information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 0.698781465741048 |
| PaDEL | 2D | CIC4 | Complementary information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 0.491884914016911 |
| PaDEL | 2D | CIC5 | Complementary information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 0.491884914016911 |
| PaDEL | 2D | CrippenLogP | Crippen's LogP | Crippen descriptor | 3.34391 |
| PaDEL | 2D | CrippenMR | Crippen's molar refractivity | Crippen descriptor | 69.451 |
| 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 | 1.16075895227026 |
| 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 | 1.33541633614305 |
| PaDEL | 3D | Dm | D total accessibility index / weighted by relative mass | PaDEL WHIM descriptor | 0.510525010285498 |
| PaDEL | 3D | Dp | D total accessibility index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.765683358108384 |
| PaDEL | 3D | DPSA.1 | Difference of PPSA-1 and PNSA-1 | CPSA descriptor | 264.414992757727 |
| PaDEL | 3D | DPSA.2 | Difference of FPSA-2 and PNSA-2 | CPSA descriptor | 574.489700168969 |
| PaDEL | 3D | DPSA.3 | Difference of PPSA-3 and PNSA-3 | CPSA descriptor | 50.6526441769052 |
| PaDEL | 3D | Ds | D total accessibility index / weighted by relative I-state | PaDEL WHIM descriptor | 1.18213759816148 |
| PaDEL | 3D | Du | D total accessibility index / unweighted | PaDEL WHIM descriptor | 1.22008682163103 |
| PaDEL | 3D | Dv | D total accessibility index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.647474633387832 |
| PaDEL | 3D | E1e | 1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.503176774341684 |
| PaDEL | 3D | E1i | 1st component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.541645075124417 |
| PaDEL | 3D | E1m | 1st component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.351992262548799 |
| PaDEL | 3D | E1p | 1st component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.387504668065031 |
| PaDEL | 3D | E1s | 1st component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.5112176088453 |
| PaDEL | 3D | E1u | 1st component accessibility directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.51196964670916 |
| PaDEL | 3D | E1v | 1st component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.362235768397783 |
| PaDEL | 3D | E2e | 2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.477232807506972 |
| PaDEL | 3D | E2i | 2nd component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.547805914597554 |
| PaDEL | 3D | E2m | 2nd component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.155138980548038 |
| PaDEL | 3D | E2p | 2nd component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.310412008094754 |
| PaDEL | 3D | E2s | 2nd component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.485510169854526 |
| PaDEL | 3D | E2u | 2nd component accessibility directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.501223113881911 |
| PaDEL | 3D | E2v | 2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.251290708526558 |
| PaDEL | 3D | E3e | 3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.180349370421608 |
| PaDEL | 3D | E3i | 3rd component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.245965346421082 |
| PaDEL | 3D | E3m | 3rd component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.003393767188661 |
| PaDEL | 3D | E3p | 3rd component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.067766681948598 |
| PaDEL | 3D | E3s | 3rd component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.185409819461652 |
| PaDEL | 3D | E3u | 3rd component accessibility directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.206894061039959 |
| PaDEL | 3D | E3v | 3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.033948156463491 |
| PaDEL | 2D | ECCEN | A topological descriptor combining distance and adjacency information | Eccentric Connectivity Index descriptor | 225 |
| RDKit | 3D | Eccentricity | Molecular eccentricity | Geometrical descriptor | 0.977350857269141 |
| PaDEL | 2D | EE_D | Estrada-like index from topological distance matrix | Topological Distance Matrix descriptor | 55.3935655519605 |
| PaDEL | 2D | EE_Dt | Estrada-like index from detour matrix | Detour Matrix descriptor | 169.332385507545 |
| 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 | 5.62558631907799 |
| 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 | 5.58302014164224 |
| 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 | 33.2426189728403 |
| 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 | 6.06636706846161 |
| 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 | 32.9039457359951 |
| 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 | 8.83430187410669 |
| 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 | 228.078644244 |
| PaDEL | 2D | FMF | Complexity of a molecule | FMF descriptor | 0.448275862068966 |
| PaDEL | 3D | FNSA.1 | PNSA-1 / total molecular surface area | CPSA descriptor | 0.260369922191292 |
| PaDEL | 3D | FNSA.2 | PNSA-2 / total molecular surface area | CPSA descriptor | -0.271117972338622 |
| PaDEL | 3D | FNSA.3 | PNSA-3 / total molecular surface area | CPSA descriptor | -0.039596152355651 |
| RDKit | 2D | FpDensityMorgan1 | Morgan fingerprint density | Topological descriptor | 0.941176470588235 |
| RDKit | 2D | FpDensityMorgan2 | Morgan fingerprint density | Topological descriptor | 1.70588235294118 |
| RDKit | 2D | FpDensityMorgan3 | Morgan fingerprint density | Topological descriptor | 2.47058823529412 |
| PaDEL | 3D | FPSA.1 | PPSA-1 / total molecular surface area | CPSA descriptor | 0.739630077808708 |
| PaDEL | 3D | FPSA.2 | PPSA-2 / total molecular surface area | CPSA descriptor | 0.770161949923034 |
| PaDEL | 3D | FPSA.3 | PPSA-3 / total molecular surface area | CPSA descriptor | 0.052213294141584 |
| RDKit | 1D | fr_aryl_methyl | Number of aryl methyl sites for hydroxylation | Constitutional descriptor | 3 |
| RDKit | 1D | fr_benzene | Number of benzene rings | Constitutional descriptor | 1 |
| RDKit | 1D | fr_bicyclic | Bicyclic | Constitutional descriptor | 2 |
| RDKit | 1D | fr_furan | Number of furan rings | Constitutional descriptor | 1 |
| RDKit | 1D | FractionCSP3 | The fraction of C atoms that are SP3 hybridized. | Constitutional descriptor | 0.214285714285714 |
| PaDEL | 2D | fragC | Complexity of a system | PaDEL Fragment Complexity descriptor | 89.03 |
| PaDEL | 2D | GATS1c | Geary autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | 1.50751510239048 |
| PaDEL | 2D | GATS1e | Geary autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.728611290643476 |
| PaDEL | 2D | GATS1i | Geary autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 1.06187720730109 |
| PaDEL | 2D | GATS1m | Geary autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 0.689697086940429 |
| PaDEL | 2D | GATS1p | Geary autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 1.03042417930734 |
| PaDEL | 2D | GATS1v | Geary autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | 0.890349041752684 |
| PaDEL | 2D | GATS2c | Geary autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | 0.734272756575186 |
| PaDEL | 2D | GATS2e | Geary autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.672237709892197 |
| PaDEL | 2D | GATS2i | Geary autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 0.841065394213492 |
| PaDEL | 2D | GATS2m | Geary autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 0.51158698208115 |
| PaDEL | 2D | GATS2p | Geary autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 0.803530533749433 |
| PaDEL | 2D | GATS2v | Geary autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 0.6618873121374 |
| PaDEL | 2D | GATS3c | Geary autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | 1.24567473411033 |
| PaDEL | 2D | GATS3e | Geary autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.28189462377066 |
| PaDEL | 2D | GATS3i | Geary autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 1.0826767609953 |
| PaDEL | 2D | GATS3m | Geary autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 1.03988946014022 |
| PaDEL | 2D | GATS3p | Geary autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 1.06082157552459 |
| PaDEL | 2D | GATS3v | Geary autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 1.01151763814024 |
| PaDEL | 2D | GATS4c | Geary autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | 1.03799720895528 |
| PaDEL | 2D | GATS4e | Geary autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.08874982577043 |
| PaDEL | 2D | GATS4i | Geary autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 0.980209951265214 |
| PaDEL | 2D | GATS4m | Geary autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 1.09283185311568 |
| PaDEL | 2D | GATS4p | Geary autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 0.989136902120363 |
| PaDEL | 2D | GATS4v | Geary autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 1.0304483834828 |
| PaDEL | 2D | GATS5c | Geary autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | 1.09907366582733 |
| PaDEL | 2D | GATS5e | Geary autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.0875799309955 |
| PaDEL | 2D | GATS5i | Geary autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 1.28816517430738 |
| PaDEL | 2D | GATS5m | Geary autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 1.26176892756467 |
| PaDEL | 2D | GATS5p | Geary autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 1.29952171970699 |
| PaDEL | 2D | GATS5v | Geary autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 1.31431970708071 |
| PaDEL | 2D | GATS6c | Geary autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 0.723369651789136 |
| PaDEL | 2D | GATS6e | Geary autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.887415999866693 |
| PaDEL | 2D | GATS6i | Geary autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 1.24099996464291 |
| PaDEL | 2D | GATS6m | Geary autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 1.26111154948499 |
| PaDEL | 2D | GATS6p | Geary autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 1.27123292578321 |
| PaDEL | 2D | GATS6v | Geary autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 1.3307406170693 |
| PaDEL | 2D | GATS7c | Geary autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | 0.912043261684271 |
| PaDEL | 2D | GATS7e | Geary autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.10861968898266 |
| PaDEL | 2D | GATS7i | Geary autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 0.429645544842564 |
| PaDEL | 2D | GATS7m | Geary autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 0.797949396232392 |
| PaDEL | 2D | GATS7p | Geary autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 0.433958719779055 |
| PaDEL | 2D | GATS7v | Geary autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 0.523769345269127 |
| PaDEL | 2D | GATS8c | Geary autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | 0.990243520913722 |
| PaDEL | 2D | GATS8e | Geary autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.772429319875807 |
| PaDEL | 2D | GATS8i | Geary autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 1.80053767612696 |
| PaDEL | 2D | GATS8m | Geary autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 1.68786041815332 |
| PaDEL | 2D | GATS8p | Geary autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 1.8622127381716 |
| PaDEL | 2D | GATS8v | Geary autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | 1.949403812597 |
| PaDEL | 3D | geomDiameter | Geometrical diameter | PaDEL Petitjean Shape Index descriptor | 10.1859130867095 |
| PaDEL | 3D | geomRadius | Geometrical radius (minimum geometric eccentricity) | PaDEL Petitjean Shape Index descriptor | 5.63199234907151 |
| PaDEL | 3D | geomShape | Petitjean geometric shape index | PaDEL Petitjean Shape Index descriptor | 0.808580774863581 |
| PaDEL | 2D | GGI1 | Topological charge index of order 1 | Topological Charge descriptor | 4.5 |
| PaDEL | 2D | GGI2 | Topological charge index of order 2 | Topological Charge descriptor | 2.22222222222222 |
| PaDEL | 2D | GGI3 | Topological charge index of order 3 | Topological Charge descriptor | 1.88194444444444 |
| PaDEL | 2D | GGI4 | Topological charge index of order 4 | Topological Charge descriptor | 1.64 |
| PaDEL | 2D | GGI5 | Topological charge index of order 5 | Topological Charge descriptor | 0.535 |
| PaDEL | 2D | GGI6 | Topological charge index of order 6 | Topological Charge descriptor | 0.283265306122449 |
| PaDEL | 2D | GGI7 | Topological charge index of order 7 | Topological Charge descriptor | 0.112882653061224 |
| 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 | 1528.4596927858 |
| PaDEL | 3D | GRAV.2 | Square root of gravitational index of heavy atoms | Gravitational Index descriptor | 39.095520111463 |
| PaDEL | 3D | GRAV.3 | Cube root of gravitational index of heavy atoms | Gravitational Index descriptor | 11.5190853665205 |
| PaDEL | 3D | GRAV.4 | Gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index descriptor | 3091.70765833015 |
| PaDEL | 3D | GRAV.5 | Square root of gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index descriptor | 55.6031263359368 |
| PaDEL | 3D | GRAV.6 | Cube root of gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index descriptor | 14.5679846074729 |
| PaDEL | 3D | GRAVH.1 | Gravitational index - hydrogens included | Gravitational Index descriptor | 1649.16626934126 |
| PaDEL | 3D | GRAVH.2 | Square root of hydrogen-included gravitational index | Gravitational Index descriptor | 40.6099282114763 |
| PaDEL | 3D | GRAVH.3 | Cube root of hydrogen-included gravitational index | Gravitational Index descriptor | 11.8146668845795 |
| RDKit | 2D | HallKierAlpha | The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991). | Topological descriptor | -2.03 |
| Pybel | 1D | HBA1 | Number of Hydrogen Bond Acceptors 1 (JoelLib) | Constitutional descriptor | 13 |
| Pybel | 1D | HBA2 | Number of Hydrogen Bond Acceptors 2 (JoelLib) | Constitutional descriptor | 3 |
| RDKit | 1D | HeavyAtomCount | Number of heavy atoms of a molecule. | Constitutional descriptor | 17 |
| RDKit | 1D | HeavyAtomMolWt | The average molecular weight of the molecule ignoring hydrogens | Constitutional descriptor | 216.151 |
| 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 | 0.214285714285714 |
| PaDEL | 2D | IC0 | Information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 1.37255318755434 |
| PaDEL | 2D | IC1 | Information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 3.10646418411132 |
| PaDEL | 2D | IC2 | Information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 3.57231849460536 |
| PaDEL | 2D | IC3 | Information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 4.15919952938652 |
| PaDEL | 2D | IC4 | Information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 4.36609608111066 |
| PaDEL | 2D | IC5 | Information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 4.36609608111066 |
| RDKit | 3D | InertialShapeFactor | Inertial shape factor | Geometrical descriptor | 0.001936359703599 |
| 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 | 10171.9900401581 |
| PaDEL | 2D | JGI1 | Mean topological charge index of order 1 | Topological Charge descriptor | 0.236842105263158 |
| PaDEL | 2D | JGI2 | Mean topological charge index of order 2 | Topological Charge descriptor | 0.076628352490422 |
| PaDEL | 2D | JGI3 | Mean topological charge index of order 3 | Topological Charge descriptor | 0.064894636015326 |
| PaDEL | 2D | JGI4 | Mean topological charge index of order 4 | Topological Charge descriptor | 0.0656 |
| PaDEL | 2D | JGI5 | Mean topological charge index of order 5 | Topological Charge descriptor | 0.029722222222222 |
| PaDEL | 2D | JGI6 | Mean topological charge index of order 6 | Topological Charge descriptor | 0.028326530612245 |
| PaDEL | 2D | JGI7 | Mean topological charge index of order 7 | Topological Charge descriptor | 0.022576530612245 |
| PaDEL | 2D | JGT | Global topological charge index | Topological Charge descriptor | 0.524590377215617 |
| RDKit | 2D | Kappa1 | Hall-Kier Kappa1 value | Topological descriptor | 10.1449737569401 |
| RDKit | 2D | Kappa2 | Hall-Kier Kappa2 value | Topological descriptor | 3.23083266690121 |
| RDKit | 2D | Kappa3 | Hall-Kier Kappa2 value | Topological descriptor | 1.38836453921144 |
| PaDEL | 3D | Ke | K global shape index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.56199646487494 |
| PaDEL | 3D | Ki | K global shape index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.553262877822776 |
| PaDEL | 2D | Kier1 | First kappa shape index | KappaShape Indices descriptor | 12.0554016620499 |
| PaDEL | 2D | Kier2 | Second kappa shape index | KappaShape Indices descriptor | 4.28061831153389 |
| PaDEL | 2D | Kier3 | Third kappa (κ) shape index | KappaShape Indices descriptor | 1.96 |
| PaDEL | 3D | Km | K global shape index / weighted by relative mass | PaDEL WHIM descriptor | 0.654325798306168 |
| PaDEL | 3D | Kp | K global shape index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.590534834515193 |
| PaDEL | 3D | Ks | K global shape index / weighted by relative I-state | PaDEL WHIM descriptor | 0.561840110793186 |
| PaDEL | 3D | Ku | K global shape index / unweighted | PaDEL WHIM descriptor | 0.558717008705048 |
| PaDEL | 3D | Kv | K global shape index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.607317319492564 |
| PaDEL | 3D | L1e | 1st component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 8.90503064468037 |
| PaDEL | 3D | L1i | 1st component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 9.20468924400954 |
| PaDEL | 3D | L1m | 1st component size directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 7.40149146730725 |
| PaDEL | 3D | L1p | 1st component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 7.81593996682821 |
| PaDEL | 3D | L1s | 1st component size directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 8.97494213218545 |
| PaDEL | 3D | L1u | 1st component size directional WHIM index / unweighted | PaDEL WHIM descriptor | 8.95407912213009 |
| PaDEL | 3D | L1v | 1st component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 7.57260421676968 |
| PaDEL | 3D | L2e | 2nd component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 3.51971616512835 |
| PaDEL | 3D | L2i | 2nd component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 3.72542752052197 |
| PaDEL | 3D | L2m | 2nd component size directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 2.19545809699224 |
| PaDEL | 3D | L2p | 2nd component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 2.84086529400037 |
| PaDEL | 3D | L2s | 2nd component size directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 3.54828466612241 |
| PaDEL | 3D | L2u | 2nd component size directional WHIM index / unweighted | PaDEL WHIM descriptor | 3.56824580620417 |
| PaDEL | 3D | L2v | 2nd component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 2.61904633600745 |
| PaDEL | 3D | L3e | 3rd component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.153021957617005 |
| PaDEL | 3D | L3i | 3rd component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.178703603803451 |
| PaDEL | 3D | L3m | 3rd component size directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.020991243444787 |
| PaDEL | 3D | L3p | 3rd component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.093800386220081 |
| PaDEL | 3D | L3s | 3rd component size directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.155153930992213 |
| PaDEL | 3D | L3u | 3rd component size directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.163896765244823 |
| PaDEL | 3D | L3v | 3rd component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.06639032240743 |
| RDKit | 2D | LabuteASA | Labute's Approximate Surface Area (ASA from MOE) | MOE-type descriptor | 97.6502267142868 |
| PaDEL | 2D | LipoaffinityIndex | Lipoaffinity index | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 3D | LOBMAX | The maximum L/B ratio | Length Over Breadth descriptor | 1.55295947904502 |
| PaDEL | 3D | LOBMIN | The L/B ratio for the rotation that results in the minimum area | Length Over Breadth descriptor | 1.55295947904502 |
| Pybel | 2D | logP | octanol/water partition coefficient | Molecular property descriptor | 3.4644 |
| PaDEL | 2D | Mare | Mean atomic Allred-Rochow electronegativities (scaled on carbon atom) | Constitutional descriptor | 0.991724137931034 |
| PaDEL | 2D | MATS1c | Moran autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | -0.589619894995481 |
| PaDEL | 2D | MATS1e | Moran autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.018161835972826 |
| PaDEL | 2D | MATS1i | Moran autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | -0.065409645817901 |
| PaDEL | 2D | MATS1m | Moran autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 0.062756752664926 |
| PaDEL | 2D | MATS1p | Moran autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | -0.04939381164562 |
| PaDEL | 2D | MATS1v | Moran autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | 0.00828051757765 |
| PaDEL | 2D | MATS2c | Moran autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | 0.166373709684004 |
| PaDEL | 2D | MATS2e | Moran autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.193406045509569 |
| PaDEL | 2D | MATS2i | Moran autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 0.144729741155966 |
| PaDEL | 2D | MATS2m | Moran autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 0.36855018635384 |
| PaDEL | 2D | MATS2p | Moran autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 0.175296607924836 |
| PaDEL | 2D | MATS2v | Moran autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 0.280743883131548 |
| PaDEL | 2D | MATS3c | Moran autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | -0.117854734472866 |
| PaDEL | 2D | MATS3e | Moran autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.190205911310874 |
| PaDEL | 2D | MATS3i | Moran autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | -0.100930712276904 |
| PaDEL | 2D | MATS3m | Moran autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | -0.181682590771615 |
| PaDEL | 2D | MATS3p | Moran autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | -0.106452270707972 |
| PaDEL | 2D | MATS3v | Moran autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | -0.134472904218251 |
| PaDEL | 2D | MATS4c | Moran autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | 0.09052711928095 |
| PaDEL | 2D | MATS4e | Moran autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.041054863811276 |
| PaDEL | 2D | MATS4i | Moran autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | -0.010223606673347 |
| PaDEL | 2D | MATS4m | Moran autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | -0.152481555206024 |
| PaDEL | 2D | MATS4p | Moran autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | -0.02965979764594 |
| PaDEL | 2D | MATS4v | Moran autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | -0.096695930834386 |
| PaDEL | 2D | MATS5c | Moran autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | -0.113056393052892 |
| PaDEL | 2D | MATS5e | Moran autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.137388694543325 |
| PaDEL | 2D | MATS5i | Moran autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | -0.33054039503643 |
| PaDEL | 2D | MATS5m | Moran autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | -0.328778797116139 |
| PaDEL | 2D | MATS5p | Moran autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | -0.345101852101159 |
| PaDEL | 2D | MATS5v | Moran autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | -0.371215653841257 |
| PaDEL | 2D | MATS6c | Moran autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 0.092796501967687 |
| PaDEL | 2D | MATS6e | Moran autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.065215805031395 |
| PaDEL | 2D | MATS6i | Moran autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | -0.295906046853866 |
| PaDEL | 2D | MATS6m | Moran autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | -0.246652841914702 |
| PaDEL | 2D | MATS6p | Moran autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | -0.31608640121516 |
| PaDEL | 2D | MATS6v | Moran autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | -0.341859712222691 |
| PaDEL | 2D | MATS7c | Moran autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | -0.052065462579405 |
| PaDEL | 2D | MATS7e | Moran autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.068264341740024 |
| PaDEL | 2D | MATS7i | Moran autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 0.510811342072377 |
| PaDEL | 2D | MATS7m | Moran autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 0.435684249110741 |
| PaDEL | 2D | MATS7p | Moran autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 0.543761976916326 |
| PaDEL | 2D | MATS7v | Moran autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 0.587022899471897 |
| PaDEL | 2D | MATS8c | Moran autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | 0.045671588456022 |
| PaDEL | 2D | MATS8e | Moran autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.082014555646785 |
| PaDEL | 2D | MATS8i | Moran autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | -0.868365565966427 |
| PaDEL | 2D | MATS8m | Moran autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | -0.75438365268938 |
| PaDEL | 2D | MATS8p | Moran autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | -0.911276951748966 |
| PaDEL | 2D | MATS8v | Moran autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | -0.964022701934478 |
| 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 | 11.4004958742756 |
| RDKit | 2D | MaxAbsPartialCharge | Returns molecular charge descriptors | Topological descriptor | 0.460952888248147 |
| 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 | 11.4004958742756 |
| 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 | 0.335971814623985 |
| 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 | 1.6735 |
| PaDEL | 2D | MDEC.11 | Molecular distance edge between all primary carbons | MDE descriptor | 0.536342121057941 |
| PaDEL | 2D | MDEC.12 | Molecular distance edge between all primary and secondary carbons | MDE descriptor | 2.42337357798004 |
| PaDEL | 2D | MDEC.13 | Molecular distance edge between all primary and tertiary carbons | MDE descriptor | 7.67993553028634 |
| PaDEL | 2D | MDEC.22 | Molecular distance edge between all secondary carbons | MDE descriptor | 0.96548938460563 |
| PaDEL | 2D | MDEC.23 | Molecular distance edge between all secondary and tertiary carbons | MDE descriptor | 9.97005479790883 |
| PaDEL | 2D | MDEC.33 | Molecular distance edge between all tertiary carbons | MDE descriptor | 11.6786316569532 |
| PaDEL | 2D | MDEO.12 | Molecular distance edge between all primary and secondary oxygens | MDE descriptor | 0.577350269189626 |
| PaDEL | 2D | MDEO.22 | Molecular distance edge between all secondary oxygens | MDE descriptor | 0.25 |
| 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 | 7.46809138963452 |
| PaDEL | 2D | MIC0 | Modified information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 12.0329618357666 |
| PaDEL | 2D | MIC1 | Modified information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 29.529307837818 |
| PaDEL | 2D | MIC2 | Modified information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 35.3950709168498 |
| PaDEL | 2D | MIC3 | Modified information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 37.5027063790601 |
| PaDEL | 2D | MIC4 | Modified information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 37.7112219029221 |
| PaDEL | 2D | MIC5 | Modified information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 37.7112219029221 |
| 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 | 0.318770313681028 |
| RDKit | 2D | MinAbsPartialCharge | Returns molecular charge descriptors | Topological descriptor | 0.335971814623985 |
| 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 | -0.318770313681028 |
| 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 | -0.460952888248147 |
| 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 | 0.003 |
| PaDEL | 2D | MLFER_BH | Overall or summation solute hydrogen bond basicity | MLFER descriptor | 0.661 |
| PaDEL | 2D | MLFER_BO | Overall or summation solute hydrogen bond basicity | MLFER descriptor | 0.696 |
| PaDEL | 2D | MLFER_E | Excessive molar refraction | MLFER descriptor | 1.667 |
| PaDEL | 2D | MLFER_L | Solute gas-hexadecane partition coefficient | MLFER descriptor | 9.049 |
| PaDEL | 2D | MLFER_S | Combined dipolarity/polarizability | MLFER descriptor | 1.965 |
| PaDEL | 2D | MLogP | Mannhold LogP | Mannhold LogP descriptor | 2.67 |
| RDKit | 2D | MolLogP | Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999) | Molecular property descriptor | 3.46446 |
| RDKit | 2D | MolMR | Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999) | Molecular property descriptor | 66.467 |
| RDKit | 2D | MolWt | The average molecular weight of the molecule | Molecular property descriptor | 228.247 |
| PaDEL | 3D | MOMI.R | Radius of gyration | Moment Of Inertia descriptor | 5.76387241785624 |
| PaDEL | 3D | MOMI.X | Moment of inertia along X axis | Moment Of Inertia descriptor | 2144.88723467208 |
| PaDEL | 3D | MOMI.XY | X/Y | Moment Of Inertia descriptor | 1.28980563817966 |
| PaDEL | 3D | MOMI.XZ | X/Z | Moment Of Inertia descriptor | 4.36383669043043 |
| PaDEL | 3D | MOMI.Y | Moment of inertia along Y axis | Moment Of Inertia descriptor | 1662.95383674956 |
| PaDEL | 3D | MOMI.YZ | Y/Z | Moment Of Inertia descriptor | 3.38332889953035 |
| PaDEL | 3D | MOMI.Z | Moment of inertia along Z axis | Moment Of Inertia descriptor | 491.514093406763 |
| PaDEL | 2D | Mp | Mean atomic polarizabilities (scaled on carbon atom) | Constitutional descriptor | 0.697656741689036 |
| PaDEL | 2D | MPC10 | Molecular path count of order 10 | Path Count descriptor | 67 |
| PaDEL | 2D | MPC2 | Molecular path count of order 2 | Path Count descriptor | 29 |
| PaDEL | 2D | MPC3 | Molecular path count of order 3 | Path Count descriptor | 40 |
| PaDEL | 2D | MPC4 | Molecular path count of order 4 | Path Count descriptor | 57 |
| PaDEL | 2D | MPC5 | Molecular path count of order 5 | Path Count descriptor | 73 |
| PaDEL | 2D | MPC6 | Molecular path count of order 6 | Path Count descriptor | 80 |
| PaDEL | 2D | MPC7 | Molecular path count of order 7 | Path Count descriptor | 90 |
| PaDEL | 2D | MPC8 | Molecular path count of order 8 | Path Count descriptor | 96 |
| PaDEL | 2D | MPC9 | Molecular path count of order 9 | Path Count descriptor | 88 |
| PaDEL | 2D | Mpe | Mean atomic Pauling electronegativities (scaled on carbon atom) | Constitutional descriptor | 0.979310344827586 |
| Pybel | 2D | MR | molar refractivity | Molecular property descriptor | 67.154 |
| PaDEL | 2D | Mse | Mean atomic Sanderson electronegativities (scaled on carbon atom) | Constitutional descriptor | 1.01100032649371 |
| PaDEL | 2D | Mv | Mean atomic van der Waals volumes (scaled on carbon atom) | Constitutional descriptor | 0.668805659860889 |
| Pybel | 2D | MW | Molecular weight | PaDEL Weight descriptor | 228.24328 |
| PaDEL | 2D | MW | Molecular weight | PaDEL Weight descriptor | 228.078644244 |
| PaDEL | 2D | MWC10 | Molecular walk count of order 10 | WalkCount descriptor | 11.8986707423545 |
| PaDEL | 2D | MWC2 | Molecular walk count of order 2 | WalkCount descriptor | 4.57471097850338 |
| PaDEL | 2D | MWC3 | Molecular walk count of order 3 | WalkCount descriptor | 5.45958551414416 |
| PaDEL | 2D | MWC4 | Molecular walk count of order 4 | WalkCount descriptor | 6.38519439899773 |
| PaDEL | 2D | MWC5 | Molecular walk count of order 5 | WalkCount descriptor | 7.29097477814298 |
| PaDEL | 2D | MWC6 | Molecular walk count of order 6 | WalkCount descriptor | 8.21743853773019 |
| PaDEL | 2D | MWC7 | Molecular walk count of order 7 | WalkCount descriptor | 9.13118893367075 |
| PaDEL | 2D | MWC8 | Molecular walk count of order 8 | WalkCount descriptor | 10.0566806311525 |
| PaDEL | 2D | MWC9 | Molecular walk count of order 9 | WalkCount descriptor | 10.9741289442402 |
| PaDEL | 2D | n5HeteroRing | Number of 5-membered rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 1 |
| PaDEL | 2D | n5Ring | Number of 5-membered rings | Ring Count descriptor | 1 |
| PaDEL | 2D | n6HeteroRing | Number of 6-membered rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 1 |
| PaDEL | 2D | n6Ring | Number of 6-membered rings | Ring Count descriptor | 2 |
| 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 | 29 |
| PaDEL | 2D | nAtomP | Number of atoms in the largest pi system | Largest Pi System descriptor | 14 |
| PaDEL | 2D | nBonds | Number of bonds | PaDEL Bond Count descriptor | 19 |
| PaDEL | 2D | nBonds2 | Total number of bonds (including bonds to hydrogens) | PaDEL Bond Count descriptor | 31 |
| PaDEL | 2D | nBondsD | Number of double bonds | PaDEL Bond Count descriptor | 6 |
| PaDEL | 2D | nBondsD2 | Total number of double bonds | PaDEL Bond Count descriptor | 6 |
| 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 | 6 |
| PaDEL | 2D | nBondsS | Number of single bonds (including bonds with hydrogen) | PaDEL Bond Count descriptor | 25 |
| PaDEL | 2D | nBondsS2 | Total number of single bonds | PaDEL Bond Count descriptor | 25 |
| PaDEL | 2D | nBondsS3 | Total number of single bonds | PaDEL Bond Count descriptor | 13 |
| PaDEL | 2D | nC | Number of carbon atoms | Atom Count descriptor | 14 |
| 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 | nF10HeteroRing | Number of 10-membered fused rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 1 |
| PaDEL | 2D | nF10Ring | Number of 10-membered fused rings | Ring Count descriptor | 1 |
| PaDEL | 2D | nF9HeteroRing | Number of 9-membered fused rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 1 |
| PaDEL | 2D | nF9Ring | Number of 9-membered fused rings | Ring Count descriptor | 1 |
| PaDEL | 2D | nFG12HeteroRing | Number of >12-membered fused rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 1 |
| PaDEL | 2D | nFG12Ring | Number of >12-membered fused rings | Ring Count descriptor | 1 |
| PaDEL | 2D | nFRing | Number of fused rings | Ring Count descriptor | 3 |
| PaDEL | 2D | nH | Number of hydrogen atoms | Atom Count descriptor | 12 |
| 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 | 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 | 17 |
| PaDEL | 2D | nHeteroRing | Number of rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2 |
| 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 |
| 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 | 0.211625380791803 |
| RDKit | 3D | NPR2 | Normalized principal moments ratio 2 | Geometrical descriptor | 0.788374782250222 |
| PaDEL | 2D | nRing | Number of rings | Ring Count descriptor | 3 |
| PaDEL | 2D | nRotBt | Number of rotatable bonds, including terminal bonds | PaDEL Rotatable Bonds Count descriptor | 3 |
| 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 | nT10HeteroRing | Number of 10-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 1 |
| PaDEL | 2D | nT10Ring | Number of 10-membered rings (includes counts from fused rings) | Ring Count descriptor | 1 |
| PaDEL | 2D | nT5HeteroRing | Number of 5-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 1 |
| PaDEL | 2D | nT5Ring | Number of 5-membered rings (includes counts from fused rings) | Ring Count descriptor | 1 |
| PaDEL | 2D | nT6HeteroRing | Number of 6-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 1 |
| PaDEL | 2D | nT6Ring | Number of 6-membered rings (includes counts from fused rings) | Ring Count descriptor | 2 |
| PaDEL | 2D | nT9HeteroRing | Number of 9-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 1 |
| PaDEL | 2D | nT9Ring | Number of 9-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 | nTG12HeteroRing | Number of >12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 1 |
| PaDEL | 2D | nTG12Ring | Number of >12-membered rings (includes counts from fused rings) | Ring Count descriptor | 1 |
| 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 | 6 |
| 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 | NumAromaticHeterocycles | The number of aromatic heterocycles for a molecule | Constitutional descriptor | 2 |
| RDKit | 1D | NumAromaticRings | The number of aromatic rings for a molecule | Constitutional descriptor | 3 |
| RDKit | 1D | NumHAcceptors | Number of Hydrogen Bond Acceptors | Constitutional descriptor | 3 |
| RDKit | 1D | NumHeteroatoms | Number of Heteroatoms | Constitutional descriptor | 3 |
| RDKit | 1D | NumValenceElectrons | The number of valence electrons the molecule has | Constitutional descriptor | 86 |
| 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 | 0.70799764324996 |
| PaDEL | 3D | P1i | 1st component shape directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.702175251881851 |
| PaDEL | 3D | P1m | 1st component shape directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.769550532204112 |
| PaDEL | 3D | P1p | 1st component shape directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.727023223010129 |
| PaDEL | 3D | P1s | 1st component shape directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.707893407195457 |
| PaDEL | 3D | P1u | 1st component shape directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.705811339136699 |
| PaDEL | 3D | P1v | 1st component shape directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.738211546328376 |
| PaDEL | 3D | P2e | 2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.279836291333628 |
| PaDEL | 3D | P2i | 2nd component shape directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.28419243042806 |
| PaDEL | 3D | P2m | 2nd component shape directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.228266958684594 |
| PaDEL | 3D | P2p | 2nd component shape directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.264251651234205 |
| PaDEL | 3D | P2s | 2nd component shape directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.27986891558811 |
| PaDEL | 3D | P2u | 2nd component shape directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.281269387560063 |
| PaDEL | 3D | P2v | 2nd component shape directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.255316426194327 |
| RDKit | 3D | PBF | Plane of Best Fit | Geometrical descriptor | 0.000740676283172 |
| RDKit | 2D | PEOE_VSA1 | MOE Charge VSA Descriptor 1 | MOE-type descriptor | 8.83430187410669 |
| RDKit | 2D | PEOE_VSA10 | MOE Charge VSA Descriptor 10 | MOE-type descriptor | 16.9262877021589 |
| RDKit | 2D | PEOE_VSA14 | MOE Charge VSA Descriptor 14 | MOE-type descriptor | 5.62558631907799 |
| RDKit | 2D | PEOE_VSA3 | MOE Charge VSA Descriptor 3 | MOE-type descriptor | 4.79453718407182 |
| RDKit | 2D | PEOE_VSA7 | MOE Charge VSA Descriptor 7 | MOE-type descriptor | 38.4673972276921 |
| RDKit | 2D | PEOE_VSA8 | MOE Charge VSA Descriptor 8 | MOE-type descriptor | 22.4022669890882 |
| PaDEL | 2D | PetitjeanNumber | Petitjean number | Petitjean Number descriptor | 0.5 |
| PaDEL | 2D | piPC1 | Conventional bond order ID number of order 1 | Path Count descriptor | 3.25809653802148 |
| PaDEL | 2D | piPC10 | Conventional bond order ID number of order 10 | Path Count descriptor | 6.61338421837956 |
| PaDEL | 2D | piPC2 | Conventional bond order ID number of order 2 | Path Count descriptor | 3.89182029811063 |
| PaDEL | 2D | piPC3 | Conventional bond order ID number of order 3 | Path Count descriptor | 4.45434729625351 |
| PaDEL | 2D | piPC4 | Conventional bond order ID number of order 4 | Path Count descriptor | 5.04985600724954 |
| PaDEL | 2D | piPC5 | Conventional bond order ID number of order 5 | Path Count descriptor | 5.55295958492162 |
| PaDEL | 2D | piPC6 | Conventional bond order ID number of order 6 | Path Count descriptor | 5.91350300563827 |
| PaDEL | 2D | piPC7 | Conventional bond order ID number of order 7 | Path Count descriptor | 6.27852142416584 |
| PaDEL | 2D | piPC8 | Conventional bond order ID number of order 8 | Path Count descriptor | 6.59714570188665 |
| PaDEL | 2D | piPC9 | Conventional bond order ID number of order 9 | Path Count descriptor | 6.70073110954781 |
| RDKit | 3D | PMI1 | First Principal moment of Inertia | Geometrical descriptor | 407.14273323544 |
| RDKit | 3D | PMI2 | Second Principal moment of Inertia | Geometrical descriptor | 1516.74181262327 |
| RDKit | 3D | PMI3 | Third Principal moment of Inertia | Geometrical descriptor | 1923.88423218473 |
| PaDEL | 3D | PNSA.1 | Partial negative surface area -- sum of surface area on negative parts of molecule | CPSA descriptor | 143.649978583863 |
| PaDEL | 3D | PNSA.2 | Partial negative surface area * total negative charge on the molecule | CPSA descriptor | -149.579838532693 |
| PaDEL | 3D | PNSA.3 | Charge weighted partial negative surface area | CPSA descriptor | -21.8457892141385 |
| PaDEL | 3D | PPSA.1 | Partial positive surface area -- sum of surface area on positive parts of molecule | CPSA descriptor | 408.06497134159 |
| PaDEL | 3D | PPSA.2 | Partial positive surface area * total positive charge on the molecule | CPSA descriptor | 424.909861636276 |
| PaDEL | 3D | PPSA.3 | Charge weighted partial positive surface area | CPSA descriptor | 28.8068549627667 |
| RDKit | 2D | qed | Quantitative estimation of drug-likeness | Topological descriptor | 0.553210063612229 |
| 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 | 5.75609756097561 |
| RDKit | 3D | RadiusOfGyration | Radius of gyration | Geometrical descriptor | 2.98339570921609 |
| PaDEL | 3D | RDF100e | Radial distribution function - 100 / weighted by relative Sanderson electronegativities | RDF descriptor | 1.44220349330169 |
| PaDEL | 3D | RDF100i | Radial distribution function - 100 / weighted by relative first ionization potential | RDF descriptor | 2.34168908420694 |
| PaDEL | 3D | RDF100m | Radial distribution function - 100 / weighted by relative mass | RDF descriptor | 0.014648118988934 |
| PaDEL | 3D | RDF100p | Radial distribution function - 100 / weighted by relative polarizabilities | RDF descriptor | 0.256999763820194 |
| PaDEL | 3D | RDF100s | Radial distribution function - 100 / weighted by relative I-state | RDF descriptor | 0.548779204488069 |
| PaDEL | 3D | RDF100u | Radial distribution function - 100 / unweighted | RDF descriptor | 1.60560365759445 |
| PaDEL | 3D | RDF100v | Radial distribution function - 100 / weighted by relative van der Waals volumes | RDF descriptor | 0.121676464957565 |
| PaDEL | 3D | RDF105e | Radial distribution function - 105 / weighted by relative Sanderson electronegativities | RDF descriptor | 6.52622194177741E-05 |
| PaDEL | 3D | RDF105i | Radial distribution function - 105 / weighted by relative first ionization potential | RDF descriptor | 7.58863312078534E-05 |
| PaDEL | 3D | RDF105m | Radial distribution function - 105 / weighted by relative mass | RDF descriptor | 5.80837154871896E-06 |
| PaDEL | 3D | RDF105p | Radial distribution function - 105 / weighted by relative polarizabilities | RDF descriptor | 9.96303887280564E-06 |
| PaDEL | 3D | RDF105s | Radial distribution function - 105 / weighted by relative I-state | RDF descriptor | 0.000111078189026 |
| PaDEL | 3D | RDF105u | Radial distribution function - 105 / unweighted | RDF descriptor | 5.19588308131638E-05 |
| PaDEL | 3D | RDF105v | Radial distribution function - 105 / weighted by relative van der Waals volumes | RDF descriptor | 1.00617761166872E-05 |
| PaDEL | 3D | RDF10e | Radial distribution function - 010 / weighted by relative Sanderson electronegativities | RDF descriptor | 4.85020397082405 |
| PaDEL | 3D | RDF10i | Radial distribution function - 010 / weighted by relative first ionization potential | RDF descriptor | 6.20234222245234 |
| PaDEL | 3D | RDF10m | Radial distribution function - 010 / weighted by relative mass | RDF descriptor | 0.438580941595612 |
| PaDEL | 3D | RDF10p | Radial distribution function - 010 / weighted by relative polarizabilities | RDF descriptor | 2.051141358286 |
| PaDEL | 3D | RDF10s | Radial distribution function - 010 / weighted by relative I-state | RDF descriptor | 3.1548767636114 |
| PaDEL | 3D | RDF10u | Radial distribution function - 010 / unweighted | RDF descriptor | 5.13589246511153 |
| PaDEL | 3D | RDF10v | Radial distribution function - 010 / weighted by relative van der Waals volumes | RDF descriptor | 1.39407812933803 |
| PaDEL | 3D | RDF110e | Radial distribution function - 110 / weighted by relative Sanderson electronegativities | RDF descriptor | 2.0733778304764E-29 |
| PaDEL | 3D | RDF110i | Radial distribution function - 110 / weighted by relative first ionization potential | RDF descriptor | 2.41090536389116E-29 |
| PaDEL | 3D | RDF110m | Radial distribution function - 110 / weighted by relative mass | RDF descriptor | 1.84531712746718E-30 |
| PaDEL | 3D | RDF110p | Radial distribution function - 110 / weighted by relative polarizabilities | RDF descriptor | 3.1652530363777E-30 |
| PaDEL | 3D | RDF110s | Radial distribution function - 110 / weighted by relative I-state | RDF descriptor | 3.5289492466371E-29 |
| PaDEL | 3D | RDF110u | Radial distribution function - 110 / unweighted | RDF descriptor | 1.65072974154323E-29 |
| PaDEL | 3D | RDF110v | Radial distribution function - 110 / weighted by relative van der Waals volumes | RDF descriptor | 3.19662187568441E-30 |
| PaDEL | 3D | RDF115e | Radial distribution function - 115 / weighted by relative Sanderson electronegativities | RDF descriptor | 1.27048920638084E-75 |
| PaDEL | 3D | RDF115i | Radial distribution function - 115 / weighted by relative first ionization potential | RDF descriptor | 1.4773135881971E-75 |
| PaDEL | 3D | RDF115m | Radial distribution function - 115 / weighted by relative mass | RDF descriptor | 1.13074204726983E-76 |
| PaDEL | 3D | RDF115p | Radial distribution function - 115 / weighted by relative polarizabilities | RDF descriptor | 1.93954992624671E-76 |
| PaDEL | 3D | RDF115s | Radial distribution function - 115 / weighted by relative I-state | RDF descriptor | 2.16240950482628E-75 |
| PaDEL | 3D | RDF115u | Radial distribution function - 115 / unweighted | RDF descriptor | 1.01150609814355E-75 |
| PaDEL | 3D | RDF115v | Radial distribution function - 115 / weighted by relative van der Waals volumes | RDF descriptor | 1.95877159012778E-76 |
| PaDEL | 3D | RDF120e | Radial distribution function - 120 / weighted by relative Sanderson electronegativities | RDF descriptor | 1.50154867082799E-143 |
| PaDEL | 3D | RDF120i | Radial distribution function - 120 / weighted by relative first ionization potential | RDF descriptor | 1.74598748546041E-143 |
| PaDEL | 3D | RDF120m | Radial distribution function - 120 / weighted by relative mass | RDF descriptor | 1.33638618069329E-144 |
| PaDEL | 3D | RDF120p | Radial distribution function - 120 / weighted by relative polarizabilities | RDF descriptor | 2.29228914274403E-144 |
| PaDEL | 3D | RDF120s | Radial distribution function - 120 / weighted by relative I-state | RDF descriptor | 2.5556794197466E-143 |
| PaDEL | 3D | RDF120u | Radial distribution function - 120 / unweighted | RDF descriptor | 1.19546520314677E-143 |
| PaDEL | 3D | RDF120v | Radial distribution function - 120 / weighted by relative van der Waals volumes | RDF descriptor | 2.31500658395231E-144 |
| PaDEL | 3D | RDF125e | Radial distribution function - 125 / weighted by relative Sanderson electronegativities | RDF descriptor | 3.4228175712377E-233 |
| PaDEL | 3D | RDF125i | Radial distribution function - 125 / weighted by relative first ionization potential | RDF descriptor | 3.98002193368771E-233 |
| PaDEL | 3D | RDF125m | Radial distribution function - 125 / weighted by relative mass | RDF descriptor | 3.04632556380199E-234 |
| PaDEL | 3D | RDF125p | Radial distribution function - 125 / weighted by relative polarizabilities | RDF descriptor | 5.22533015983766E-234 |
| PaDEL | 3D | RDF125s | Radial distribution function - 125 / weighted by relative I-state | RDF descriptor | 5.82573485249437E-233 |
| PaDEL | 3D | RDF125u | Radial distribution function - 125 / unweighted | RDF descriptor | 2.72509268772331E-233 |
| PaDEL | 3D | RDF125v | Radial distribution function - 125 / weighted by relative van der Waals volumes | RDF descriptor | 5.27711513254746E-234 |
| PaDEL | 3D | RDF15e | Radial distribution function - 015 / weighted by relative Sanderson electronegativities | RDF descriptor | 9.14623066063615 |
| PaDEL | 3D | RDF15i | Radial distribution function - 015 / weighted by relative first ionization potential | RDF descriptor | 9.02449381806947 |
| PaDEL | 3D | RDF15m | Radial distribution function - 015 / weighted by relative mass | RDF descriptor | 9.14218738479355 |
| PaDEL | 3D | RDF15p | Radial distribution function - 015 / weighted by relative polarizabilities | RDF descriptor | 8.26351784722402 |
| PaDEL | 3D | RDF15s | Radial distribution function - 015 / weighted by relative I-state | RDF descriptor | 9.36786183259113 |
| PaDEL | 3D | RDF15u | Radial distribution function - 015 / unweighted | RDF descriptor | 8.8054406763125 |
| PaDEL | 3D | RDF15v | Radial distribution function - 015 / weighted by relative van der Waals volumes | RDF descriptor | 8.5052075720694 |
| PaDEL | 3D | RDF20e | Radial distribution function - 020 / weighted by relative Sanderson electronegativities | RDF descriptor | 1.85102780350002 |
| PaDEL | 3D | RDF20i | Radial distribution function - 020 / weighted by relative first ionization potential | RDF descriptor | 2.37170605388602 |
| PaDEL | 3D | RDF20m | Radial distribution function - 020 / weighted by relative mass | RDF descriptor | 0.200313133088088 |
| PaDEL | 3D | RDF20p | Radial distribution function - 020 / weighted by relative polarizabilities | RDF descriptor | 0.793777571644343 |
| PaDEL | 3D | RDF20s | Radial distribution function - 020 / weighted by relative I-state | RDF descriptor | 1.00765861107395 |
| PaDEL | 3D | RDF20u | Radial distribution function - 020 / unweighted | RDF descriptor | 1.95998294368518 |
| PaDEL | 3D | RDF20v | Radial distribution function - 020 / weighted by relative van der Waals volumes | RDF descriptor | 0.550542173825567 |
| PaDEL | 3D | RDF25e | Radial distribution function - 025 / weighted by relative Sanderson electronegativities | RDF descriptor | 18.7854304321569 |
| PaDEL | 3D | RDF25i | Radial distribution function - 025 / weighted by relative first ionization potential | RDF descriptor | 19.8509879634053 |
| PaDEL | 3D | RDF25m | Radial distribution function - 025 / weighted by relative mass | RDF descriptor | 15.4360856780161 |
| PaDEL | 3D | RDF25p | Radial distribution function - 025 / weighted by relative polarizabilities | RDF descriptor | 13.5039666552433 |
| PaDEL | 3D | RDF25s | Radial distribution function - 025 / weighted by relative I-state | RDF descriptor | 19.47584456063 |
| PaDEL | 3D | RDF25u | Radial distribution function - 025 / unweighted | RDF descriptor | 17.7769396196641 |
| PaDEL | 3D | RDF25v | Radial distribution function - 025 / weighted by relative van der Waals volumes | RDF descriptor | 13.9564510188556 |
| PaDEL | 3D | RDF30e | Radial distribution function - 030 / weighted by relative Sanderson electronegativities | RDF descriptor | 7.99015304161794 |
| PaDEL | 3D | RDF30i | Radial distribution function - 030 / weighted by relative first ionization potential | RDF descriptor | 9.65165648081478 |
| PaDEL | 3D | RDF30m | Radial distribution function - 030 / weighted by relative mass | RDF descriptor | 3.07141142930079 |
| PaDEL | 3D | RDF30p | Radial distribution function - 030 / weighted by relative polarizabilities | RDF descriptor | 3.80352429019172 |
| PaDEL | 3D | RDF30s | Radial distribution function - 030 / weighted by relative I-state | RDF descriptor | 6.82802888623999 |
| PaDEL | 3D | RDF30u | Radial distribution function - 030 / unweighted | RDF descriptor | 8.00469804172972 |
| PaDEL | 3D | RDF30v | Radial distribution function - 030 / weighted by relative van der Waals volumes | RDF descriptor | 3.36423539618474 |
| PaDEL | 3D | RDF35e | Radial distribution function - 035 / weighted by relative Sanderson electronegativities | RDF descriptor | 9.65887154013253 |
| PaDEL | 3D | RDF35i | Radial distribution function - 035 / weighted by relative first ionization potential | RDF descriptor | 11.162007809726 |
| PaDEL | 3D | RDF35m | Radial distribution function - 035 / weighted by relative mass | RDF descriptor | 5.2576160368495 |
| PaDEL | 3D | RDF35p | Radial distribution function - 035 / weighted by relative polarizabilities | RDF descriptor | 4.78668824779415 |
| PaDEL | 3D | RDF35s | Radial distribution function - 035 / weighted by relative I-state | RDF descriptor | 10.4363671539534 |
| PaDEL | 3D | RDF35u | Radial distribution function - 035 / unweighted | RDF descriptor | 9.24034205570969 |
| PaDEL | 3D | RDF35v | Radial distribution function - 035 / weighted by relative van der Waals volumes | RDF descriptor | 4.73151734041533 |
| PaDEL | 3D | RDF40e | Radial distribution function - 040 / weighted by relative Sanderson electronegativities | RDF descriptor | 8.06164848856455 |
| PaDEL | 3D | RDF40i | Radial distribution function - 040 / weighted by relative first ionization potential | RDF descriptor | 9.78553980583013 |
| PaDEL | 3D | RDF40m | Radial distribution function - 040 / weighted by relative mass | RDF descriptor | 2.05722892521322 |
| PaDEL | 3D | RDF40p | Radial distribution function - 040 / weighted by relative polarizabilities | RDF descriptor | 3.58095700169616 |
| PaDEL | 3D | RDF40s | Radial distribution function - 040 / weighted by relative I-state | RDF descriptor | 6.35665641497894 |
| PaDEL | 3D | RDF40u | Radial distribution function - 040 / unweighted | RDF descriptor | 8.14227321641927 |
| PaDEL | 3D | RDF40v | Radial distribution function - 040 / weighted by relative van der Waals volumes | RDF descriptor | 2.8907877741576 |
| PaDEL | 3D | RDF45e | Radial distribution function - 045 / weighted by relative Sanderson electronegativities | RDF descriptor | 8.79251083973828 |
| PaDEL | 3D | RDF45i | Radial distribution function - 045 / weighted by relative first ionization potential | RDF descriptor | 10.5055736648565 |
| PaDEL | 3D | RDF45m | Radial distribution function - 045 / weighted by relative mass | RDF descriptor | 2.64731933665149 |
| PaDEL | 3D | RDF45p | Radial distribution function - 045 / weighted by relative polarizabilities | RDF descriptor | 4.37125437694556 |
| PaDEL | 3D | RDF45s | Radial distribution function - 045 / weighted by relative I-state | RDF descriptor | 6.74163019500018 |
| PaDEL | 3D | RDF45u | Radial distribution function - 045 / unweighted | RDF descriptor | 8.75000616755513 |
| PaDEL | 3D | RDF45v | Radial distribution function - 045 / weighted by relative van der Waals volumes | RDF descriptor | 3.6981351519672 |
| PaDEL | 3D | RDF50e | Radial distribution function - 050 / weighted by relative Sanderson electronegativities | RDF descriptor | 10.9346457570058 |
| PaDEL | 3D | RDF50i | Radial distribution function - 050 / weighted by relative first ionization potential | RDF descriptor | 12.5173833903448 |
| PaDEL | 3D | RDF50m | Radial distribution function - 050 / weighted by relative mass | RDF descriptor | 5.65303701356677 |
| PaDEL | 3D | RDF50p | Radial distribution function - 050 / weighted by relative polarizabilities | RDF descriptor | 7.17875487623313 |
| PaDEL | 3D | RDF50s | Radial distribution function - 050 / weighted by relative I-state | RDF descriptor | 9.56190831977802 |
| PaDEL | 3D | RDF50u | Radial distribution function - 050 / unweighted | RDF descriptor | 11.0804248943751 |
| PaDEL | 3D | RDF50v | Radial distribution function - 050 / weighted by relative van der Waals volumes | RDF descriptor | 6.51599913679403 |
| PaDEL | 3D | RDF55e | Radial distribution function - 055 / weighted by relative Sanderson electronegativities | RDF descriptor | 12.0178433526562 |
| PaDEL | 3D | RDF55i | Radial distribution function - 055 / weighted by relative first ionization potential | RDF descriptor | 13.9100778028982 |
| PaDEL | 3D | RDF55m | Radial distribution function - 055 / weighted by relative mass | RDF descriptor | 4.48807402978648 |
| PaDEL | 3D | RDF55p | Radial distribution function - 055 / weighted by relative polarizabilities | RDF descriptor | 4.75969589913483 |
| PaDEL | 3D | RDF55s | Radial distribution function - 055 / weighted by relative I-state | RDF descriptor | 15.346333006012 |
| PaDEL | 3D | RDF55u | Radial distribution function - 055 / unweighted | RDF descriptor | 11.1985491814266 |
| PaDEL | 3D | RDF55v | Radial distribution function - 055 / weighted by relative van der Waals volumes | RDF descriptor | 4.47654804058054 |
| PaDEL | 3D | RDF60e | Radial distribution function - 060 / weighted by relative Sanderson electronegativities | RDF descriptor | 11.8196442546665 |
| PaDEL | 3D | RDF60i | Radial distribution function - 060 / weighted by relative first ionization potential | RDF descriptor | 15.1553182123104 |
| PaDEL | 3D | RDF60m | Radial distribution function - 060 / weighted by relative mass | RDF descriptor | 3.86055384236464 |
| PaDEL | 3D | RDF60p | Radial distribution function - 060 / weighted by relative polarizabilities | RDF descriptor | 4.98785840283212 |
| PaDEL | 3D | RDF60s | Radial distribution function - 060 / weighted by relative I-state | RDF descriptor | 9.81759486906336 |
| PaDEL | 3D | RDF60u | Radial distribution function - 060 / unweighted | RDF descriptor | 11.9079198077613 |
| PaDEL | 3D | RDF60v | Radial distribution function - 060 / weighted by relative van der Waals volumes | RDF descriptor | 4.36472467987717 |
| PaDEL | 3D | RDF65e | Radial distribution function - 065 / weighted by relative Sanderson electronegativities | RDF descriptor | 13.5056296769863 |
| PaDEL | 3D | RDF65i | Radial distribution function - 065 / weighted by relative first ionization potential | RDF descriptor | 16.5913239932368 |
| PaDEL | 3D | RDF65m | Radial distribution function - 065 / weighted by relative mass | RDF descriptor | 3.64093856787989 |
| PaDEL | 3D | RDF65p | Radial distribution function - 065 / weighted by relative polarizabilities | RDF descriptor | 5.20986646030493 |
| PaDEL | 3D | RDF65s | Radial distribution function - 065 / weighted by relative I-state | RDF descriptor | 10.3115803571371 |
| PaDEL | 3D | RDF65u | Radial distribution function - 065 / unweighted | RDF descriptor | 13.1030463728484 |
| PaDEL | 3D | RDF65v | Radial distribution function - 065 / weighted by relative van der Waals volumes | RDF descriptor | 4.48383865787626 |
| PaDEL | 3D | RDF70e | Radial distribution function - 070 / weighted by relative Sanderson electronegativities | RDF descriptor | 6.06944835027079 |
| PaDEL | 3D | RDF70i | Radial distribution function - 070 / weighted by relative first ionization potential | RDF descriptor | 8.29708969317066 |
| PaDEL | 3D | RDF70m | Radial distribution function - 070 / weighted by relative mass | RDF descriptor | 2.37805081982333 |
| PaDEL | 3D | RDF70p | Radial distribution function - 070 / weighted by relative polarizabilities | RDF descriptor | 2.55457302714926 |
| PaDEL | 3D | RDF70s | Radial distribution function - 070 / weighted by relative I-state | RDF descriptor | 5.24375104839334 |
| PaDEL | 3D | RDF70u | Radial distribution function - 070 / unweighted | RDF descriptor | 6.27786415834043 |
| PaDEL | 3D | RDF70v | Radial distribution function - 070 / weighted by relative van der Waals volumes | RDF descriptor | 2.28041347273302 |
| PaDEL | 3D | RDF75e | Radial distribution function - 075 / weighted by relative Sanderson electronegativities | RDF descriptor | 5.08257388221802 |
| PaDEL | 3D | RDF75i | Radial distribution function - 075 / weighted by relative first ionization potential | RDF descriptor | 5.99289294270799 |
| PaDEL | 3D | RDF75m | Radial distribution function - 075 / weighted by relative mass | RDF descriptor | 1.33546028375709 |
| PaDEL | 3D | RDF75p | Radial distribution function - 075 / weighted by relative polarizabilities | RDF descriptor | 1.63082958671545 |
| PaDEL | 3D | RDF75s | Radial distribution function - 075 / weighted by relative I-state | RDF descriptor | 4.30362731800013 |
| PaDEL | 3D | RDF75u | Radial distribution function - 075 / unweighted | RDF descriptor | 4.4200505400022 |
| PaDEL | 3D | RDF75v | Radial distribution function - 075 / weighted by relative van der Waals volumes | RDF descriptor | 1.58997563354025 |
| PaDEL | 3D | RDF80e | Radial distribution function - 080 / weighted by relative Sanderson electronegativities | RDF descriptor | 7.90408361518143 |
| PaDEL | 3D | RDF80i | Radial distribution function - 080 / weighted by relative first ionization potential | RDF descriptor | 10.3292124240535 |
| PaDEL | 3D | RDF80m | Radial distribution function - 080 / weighted by relative mass | RDF descriptor | 1.91652824585825 |
| PaDEL | 3D | RDF80p | Radial distribution function - 080 / weighted by relative polarizabilities | RDF descriptor | 2.90680362338142 |
| PaDEL | 3D | RDF80s | Radial distribution function - 080 / weighted by relative I-state | RDF descriptor | 6.34312615617001 |
| PaDEL | 3D | RDF80u | Radial distribution function - 080 / unweighted | RDF descriptor | 7.98951997636889 |
| PaDEL | 3D | RDF80v | Radial distribution function - 080 / weighted by relative van der Waals volumes | RDF descriptor | 2.39822899468956 |
| PaDEL | 3D | RDF85e | Radial distribution function - 085 / weighted by relative Sanderson electronegativities | RDF descriptor | 4.6567481361281 |
| PaDEL | 3D | RDF85i | Radial distribution function - 085 / weighted by relative first ionization potential | RDF descriptor | 6.25031036981448 |
| PaDEL | 3D | RDF85m | Radial distribution function - 085 / weighted by relative mass | RDF descriptor | 1.03977016193473 |
| PaDEL | 3D | RDF85p | Radial distribution function - 085 / weighted by relative polarizabilities | RDF descriptor | 1.7291818446222 |
| PaDEL | 3D | RDF85s | Radial distribution function - 085 / weighted by relative I-state | RDF descriptor | 4.01423287297686 |
| PaDEL | 3D | RDF85u | Radial distribution function - 085 / unweighted | RDF descriptor | 4.72043708580989 |
| PaDEL | 3D | RDF85v | Radial distribution function - 085 / weighted by relative van der Waals volumes | RDF descriptor | 1.42828261020066 |
| PaDEL | 3D | RDF90e | Radial distribution function - 090 / weighted by relative Sanderson electronegativities | RDF descriptor | 1.87600828682172 |
| PaDEL | 3D | RDF90i | Radial distribution function - 090 / weighted by relative first ionization potential | RDF descriptor | 2.40015627030274 |
| PaDEL | 3D | RDF90m | Radial distribution function - 090 / weighted by relative mass | RDF descriptor | 0.166794465924151 |
| PaDEL | 3D | RDF90p | Radial distribution function - 090 / weighted by relative polarizabilities | RDF descriptor | 0.793550983972868 |
| PaDEL | 3D | RDF90s | Radial distribution function - 090 / weighted by relative I-state | RDF descriptor | 1.13664779592214 |
| PaDEL | 3D | RDF90u | Radial distribution function - 090 / unweighted | RDF descriptor | 1.98746866164357 |
| PaDEL | 3D | RDF90v | Radial distribution function - 090 / weighted by relative van der Waals volumes | RDF descriptor | 0.538432867085869 |
| PaDEL | 3D | RDF95e | Radial distribution function - 095 / weighted by relative Sanderson electronegativities | RDF descriptor | 2.36024527220265 |
| PaDEL | 3D | RDF95i | Radial distribution function - 095 / weighted by relative first ionization potential | RDF descriptor | 2.78707945300025 |
| PaDEL | 3D | RDF95m | Radial distribution function - 095 / weighted by relative mass | RDF descriptor | 1.09612369242953 |
| PaDEL | 3D | RDF95p | Radial distribution function - 095 / weighted by relative polarizabilities | RDF descriptor | 0.826730020215806 |
| PaDEL | 3D | RDF95s | Radial distribution function - 095 / weighted by relative I-state | RDF descriptor | 4.02865440117951 |
| PaDEL | 3D | RDF95u | Radial distribution function - 095 / unweighted | RDF descriptor | 2.20600217831637 |
| PaDEL | 3D | RDF95v | Radial distribution function - 095 / weighted by relative van der Waals volumes | RDF descriptor | 0.841527698166522 |
| PaDEL | 3D | RHSA | THSA / total molecular surface area | CPSA descriptor | 0.777992174820974 |
| RDKit | 1D | RingCount | The number of rings for a molecule | Constitutional descriptor | 3 |
| PaDEL | 3D | RNCG | Relative negative charge -- most negative charge / total negative charge | CPSA descriptor | 0.301066033245377 |
| PaDEL | 3D | RNCS | Relative negative charge surface area -- most negative surface area * RNCG | CPSA descriptor | 3.24097911120803 |
| PaDEL | 2D | RotBtFrac | Fraction of rotatable bonds, including terminal bonds | PaDEL Rotatable Bonds Count descriptor | 0.157894736842105 |
| PaDEL | 3D | RPCG | Relative positive charge -- most positive charge / total positive charge | CPSA descriptor | 0.279717417557799 |
| PaDEL | 3D | RPCS | Relative positive charge surface area -- most positive surface area * RPCG | CPSA descriptor | 13.9956062948787 |
| PaDEL | 3D | RPSA | TPSA / total molecular surface area | CPSA descriptor | 0.222007825179026 |
| 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 | 28.76 |
| Pybel | 1D | sbonds | Number of single bonds | Constitutional descriptor | 15 |
| 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 | 216.574650299401 |
| PaDEL | 2D | SIC0 | Structural information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 0.282535726041533 |
| PaDEL | 2D | SIC1 | Structural information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 0.639455812451104 |
| PaDEL | 2D | SIC2 | Structural information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 0.73535044665434 |
| PaDEL | 2D | SIC3 | Structural information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 0.856158048695146 |
| PaDEL | 2D | SIC4 | Structural information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 0.898747048514546 |
| PaDEL | 2D | SIC5 | Structural information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 0.898747048514546 |
| RDKit | 2D | SlogP_VSA1 | MOE logP VSA Descriptor 1 | MOE-type descriptor | 5.62558631907799 |
| RDKit | 2D | SlogP_VSA4 | MOE logP VSA Descriptor 4 | MOE-type descriptor | 20.7712115990719 |
| RDKit | 2D | SlogP_VSA5 | MOE logP VSA Descriptor 5 | MOE-type descriptor | 16.8871504022684 |
| RDKit | 2D | SlogP_VSA6 | MOE logP VSA Descriptor 6 | MOE-type descriptor | 31.8279402635633 |
| RDKit | 2D | SlogP_VSA8 | MOE logP VSA Descriptor 8 | MOE-type descriptor | 21.9384887122141 |
| 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 | 8.83430187410669 |
| RDKit | 2D | SMR_VSA10 | MOE MR VSA Descriptor 10 | MOE-type descriptor | 21.9384887122141 |
| RDKit | 2D | SMR_VSA5 | MOE MR VSA Descriptor 5 | MOE-type descriptor | 20.7712115990719 |
| RDKit | 2D | SMR_VSA7 | MOE MR VSA Descriptor 7 | MOE-type descriptor | 45.5063751108031 |
| PaDEL | 2D | Sp | Sum of atomic polarizabilities (scaled on carbon atom) | Constitutional descriptor | 20.2320455089821 |
| 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 | 110.787131103921 |
| PaDEL | 2D | SpAD_Dt | Spectral absolute deviation from detour matrix | Detour Matrix descriptor | 340.44564884189 |
| 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 | 79.4672899432293 |
| PaDEL | 2D | SpDiam_Dt | Spectral diameter from detour matrix | Detour Matrix descriptor | 197.431127823341 |
| 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 | 28.4 |
| RDKit | 3D | SpherocityIndex | Molecular spherocity Index | Geometrical descriptor | 2.46022368889486E-07 |
| PaDEL | 2D | SpMAD_D | Spectral mean absolute deviation from topological distance matrix | Topological Distance Matrix descriptor | 6.51689006493653 |
| PaDEL | 2D | SpMAD_Dt | Spectral mean absolute deviation from detour matrix | Detour Matrix descriptor | 20.0262146377582 |
| 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 | 55.3935655519605 |
| PaDEL | 2D | SpMax_Dt | Leading eigenvalue from detour matrix | Detour Matrix descriptor | 169.332385507545 |
| 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 | 10.0181100433728 |
| PaDEL | 2D | SRW2 | Self-returning walk count of order 2 | WalkCount descriptor | 3.66356164612965 |
| PaDEL | 2D | SRW4 | Self-returning walk count of order 4 | WalkCount descriptor | 5.04342511691925 |
| PaDEL | 2D | SRW5 | Self-returning walk count of order 5 | WalkCount descriptor | 2.39789527279837 |
| PaDEL | 2D | SRW6 | Self-returning walk count of order 6 | WalkCount descriptor | 6.61606518513282 |
| PaDEL | 2D | SRW7 | Self-returning walk count of order 7 | WalkCount descriptor | 4.72738781871234 |
| PaDEL | 2D | SRW8 | Self-returning walk count of order 8 | WalkCount descriptor | 8.28878581042693 |
| PaDEL | 2D | SRW9 | Self-returning walk count of order 9 | WalkCount descriptor | 6.82328612235569 |
| 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 | 29.3190094683175 |
| 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 | 19.3953641359658 |
| 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 | TDB1e | 3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 10.0427047590152 |
| PaDEL | 3D | TDB1i | 3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation 3D descriptor | 179.66075289433 |
| PaDEL | 3D | TDB1m | 3D topological distance based autocorrelation - lag 1 / weighted by mass | Auto correlation 3D descriptor | 139.721701314822 |
| PaDEL | 3D | TDB1p | 3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation 3D descriptor | 2.55595538910835 |
| PaDEL | 3D | TDB1r | 3D topological distance based autocorrelation - lag 1 / weighted by covalent radius | Auto correlation 3D descriptor | 0.567703776957946 |
| PaDEL | 3D | TDB1s | 3D topological distance based autocorrelation - lag 1 / weighted by I-state | Auto correlation 3D descriptor | 4.36328381918063 |
| PaDEL | 3D | TDB1u | 3D topological distance based autocorrelation - lag 1 / unweighted | Auto correlation 3D descriptor | 1.28358259578386 |
| PaDEL | 3D | TDB1v | 3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 386.775891559021 |
| PaDEL | 3D | TDB2e | 3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 17.4828717854364 |
| PaDEL | 3D | TDB2i | 3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation 3D descriptor | 328.816932855903 |
| PaDEL | 3D | TDB2m | 3D topological distance based autocorrelation - lag 2 / weighted by mass | Auto correlation 3D descriptor | 220.562615941733 |
| PaDEL | 3D | TDB2p | 3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation 3D descriptor | 3.89199649846155 |
| PaDEL | 3D | TDB2r | 3D topological distance based autocorrelation - lag 2 / weighted by covalent radius | Auto correlation 3D descriptor | 0.88540146436218 |
| PaDEL | 3D | TDB2s | 3D topological distance based autocorrelation - lag 2 / weighted by I-state | Auto correlation 3D descriptor | 7.92615524262557 |
| PaDEL | 3D | TDB2u | 3D topological distance based autocorrelation - lag 2 / unweighted | Auto correlation 3D descriptor | 2.23390737247393 |
| PaDEL | 3D | TDB2v | 3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 587.600363888699 |
| PaDEL | 3D | TDB3e | 3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 25.8207493040444 |
| PaDEL | 3D | TDB3i | 3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation 3D descriptor | 476.094861658922 |
| PaDEL | 3D | TDB3m | 3D topological distance based autocorrelation - lag 3 / weighted by mass | Auto correlation 3D descriptor | 288.214063102106 |
| PaDEL | 3D | TDB3p | 3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation 3D descriptor | 5.52026283051727 |
| PaDEL | 3D | TDB3r | 3D topological distance based autocorrelation - lag 3 / weighted by covalent radius | Auto correlation 3D descriptor | 1.27023870504518 |
| PaDEL | 3D | TDB3s | 3D topological distance based autocorrelation - lag 3 / weighted by I-state | Auto correlation 3D descriptor | 11.2151153135469 |
| PaDEL | 3D | TDB3u | 3D topological distance based autocorrelation - lag 3 / unweighted | Auto correlation 3D descriptor | 3.24635736177351 |
| PaDEL | 3D | TDB3v | 3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 821.494967474739 |
| PaDEL | 3D | TDB4e | 3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 32.1974660682555 |
| PaDEL | 3D | TDB4i | 3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation 3D descriptor | 624.901454497 |
| PaDEL | 3D | TDB4m | 3D topological distance based autocorrelation - lag 4 / weighted by mass | Auto correlation 3D descriptor | 291.702486218918 |
| PaDEL | 3D | TDB4p | 3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation 3D descriptor | 6.18649001167877 |
| PaDEL | 3D | TDB4r | 3D topological distance based autocorrelation - lag 4 / weighted by covalent radius | Auto correlation 3D descriptor | 1.41796083351581 |
| PaDEL | 3D | TDB4s | 3D topological distance based autocorrelation - lag 4 / weighted by I-state | Auto correlation 3D descriptor | 13.2008820531045 |
| PaDEL | 3D | TDB4u | 3D topological distance based autocorrelation - lag 4 / unweighted | Auto correlation 3D descriptor | 4.11717445475367 |
| PaDEL | 3D | TDB4v | 3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 879.973959792325 |
| PaDEL | 3D | TDB5e | 3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 40.0154979178606 |
| PaDEL | 3D | TDB5i | 3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation 3D descriptor | 786.820816403205 |
| PaDEL | 3D | TDB5m | 3D topological distance based autocorrelation - lag 5 / weighted by mass | Auto correlation 3D descriptor | 304.093708340653 |
| PaDEL | 3D | TDB5p | 3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation 3D descriptor | 7.10967301776852 |
| PaDEL | 3D | TDB5r | 3D topological distance based autocorrelation - lag 5 / weighted by covalent radius | Auto correlation 3D descriptor | 1.65838141276725 |
| PaDEL | 3D | TDB5s | 3D topological distance based autocorrelation - lag 5 / weighted by I-state | Auto correlation 3D descriptor | 16.9878460860189 |
| PaDEL | 3D | TDB5u | 3D topological distance based autocorrelation - lag 5 / unweighted | Auto correlation 3D descriptor | 5.16098663628642 |
| PaDEL | 3D | TDB5v | 3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 978.756983188062 |
| PaDEL | 3D | TDB6e | 3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 47.131083111757 |
| PaDEL | 3D | TDB6i | 3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation 3D descriptor | 979.814988282156 |
| PaDEL | 3D | TDB6m | 3D topological distance based autocorrelation - lag 6 / weighted by mass | Auto correlation 3D descriptor | 262.963739512947 |
| PaDEL | 3D | TDB6p | 3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation 3D descriptor | 7.01559740622041 |
| PaDEL | 3D | TDB6r | 3D topological distance based autocorrelation - lag 6 / weighted by covalent radius | Auto correlation 3D descriptor | 1.66330157008855 |
| PaDEL | 3D | TDB6s | 3D topological distance based autocorrelation - lag 6 / weighted by I-state | Auto correlation 3D descriptor | 19.5668733555735 |
| PaDEL | 3D | TDB6u | 3D topological distance based autocorrelation - lag 6 / unweighted | Auto correlation 3D descriptor | 6.17192561725459 |
| PaDEL | 3D | TDB6v | 3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 902.298699993842 |
| PaDEL | 3D | TDB7e | 3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 52.1369608547701 |
| PaDEL | 3D | TDB7i | 3D topological distance based autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation 3D descriptor | 1205.54894359575 |
| PaDEL | 3D | TDB7m | 3D topological distance based autocorrelation - lag 7 / weighted by mass | Auto correlation 3D descriptor | 184.909783655196 |
| PaDEL | 3D | TDB7p | 3D topological distance based autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation 3D descriptor | 5.70097084762391 |
| PaDEL | 3D | TDB7r | 3D topological distance based autocorrelation - lag 7 / weighted by covalent radius | Auto correlation 3D descriptor | 1.39909678705699 |
| PaDEL | 3D | TDB7s | 3D topological distance based autocorrelation - lag 7 / weighted by I-state | Auto correlation 3D descriptor | 16.3483142276256 |
| PaDEL | 3D | TDB7u | 3D topological distance based autocorrelation - lag 7 / unweighted | Auto correlation 3D descriptor | 6.97942508203643 |
| PaDEL | 3D | TDB7v | 3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 697.273911778887 |
| PaDEL | 3D | TDB8e | 3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 65.222381140062 |
| PaDEL | 3D | TDB8i | 3D topological distance based autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation 3D descriptor | 1353.29204556491 |
| PaDEL | 3D | TDB8m | 3D topological distance based autocorrelation - lag 8 / weighted by mass | Auto correlation 3D descriptor | 221.231457456415 |
| PaDEL | 3D | TDB8p | 3D topological distance based autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation 3D descriptor | 9.52483667408322 |
| PaDEL | 3D | TDB8r | 3D topological distance based autocorrelation - lag 8 / weighted by covalent radius | Auto correlation 3D descriptor | 2.22386601293657 |
| PaDEL | 3D | TDB8s | 3D topological distance based autocorrelation - lag 8 / weighted by I-state | Auto correlation 3D descriptor | 27.2289834257205 |
| PaDEL | 3D | TDB8u | 3D topological distance based autocorrelation - lag 8 / unweighted | Auto correlation 3D descriptor | 8.71899161171591 |
| PaDEL | 3D | TDB8v | 3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 1100.33731216382 |
| PaDEL | 3D | TDB9e | 3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 67.1810481588495 |
| PaDEL | 3D | TDB9i | 3D topological distance based autocorrelation - lag 9 / weighted by first ionization potential | Auto correlation 3D descriptor | 1700.11114816712 |
| PaDEL | 3D | TDB9m | 3D topological distance based autocorrelation - lag 9 / weighted by mass | Auto correlation 3D descriptor | 39.1542385674824 |
| PaDEL | 3D | TDB9p | 3D topological distance based autocorrelation - lag 9 / weighted by polarizabilities | Auto correlation 3D descriptor | 4.26433995591687 |
| PaDEL | 3D | TDB9r | 3D topological distance based autocorrelation - lag 9 / weighted by covalent radius | Auto correlation 3D descriptor | 1.1432089249691 |
| PaDEL | 3D | TDB9s | 3D topological distance based autocorrelation - lag 9 / weighted by I-state | Auto correlation 3D descriptor | 21.0297106202053 |
| PaDEL | 3D | TDB9u | 3D topological distance based autocorrelation - lag 9 / unweighted | Auto correlation 3D descriptor | 9.19103746544061 |
| PaDEL | 3D | TDB9v | 3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 386.182239041941 |
| PaDEL | 3D | Te | T total size index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 12.5777687674257 |
| PaDEL | 3D | THSA | Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 | CPSA descriptor | 429.229913773748 |
| PaDEL | 3D | Ti | T total size index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 13.108820368335 |
| PaDEL | 2D | TIC0 | Total information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 39.8040424390758 |
| PaDEL | 2D | TIC1 | Total information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 90.0874613392284 |
| PaDEL | 2D | TIC2 | Total information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 103.597236343555 |
| PaDEL | 2D | TIC3 | Total information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 120.616786352209 |
| PaDEL | 2D | TIC4 | Total information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 126.616786352209 |
| PaDEL | 2D | TIC5 | Total information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 126.616786352209 |
| PaDEL | 3D | Tm | T total size index / weighted by relative mass | PaDEL WHIM descriptor | 9.61794080774427 |
| PaDEL | 2D | topoDiameter | Topological diameter | Topological descriptor | 8 |
| PaDEL | 2D | TopoPSA | Topological polar surface area | TPSA descriptor | 35.53 |
| PaDEL | 2D | topoRadius | Topological radius (minimum atom eccentricity) | Topological descriptor | 4 |
| PaDEL | 2D | topoShape | Petitjean topological shape index | Topological descriptor | 1 |
| PaDEL | 3D | Tp | T total size index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 10.7506056470487 |
| PaDEL | 2D | TPC | Total path count (up to order 10) | Path Count descriptor | 656 |
| PaDEL | 2D | TpiPC | Total conventional bond order | Path Count descriptor | 8.23668532271246 |
| RDKit | 2D | TPSA | Topological polar surface area | Molecular property descriptor | 43.35 |
| Pybel | 2D | TPSA | Topological polar surface area | Molecular property descriptor | 43.35 |
| PaDEL | 2D | TPSA | Topological polar surface area | Molecular property descriptor | 122.485036151705 |
| PaDEL | 3D | Ts | T total size index / weighted by relative I-state | PaDEL WHIM descriptor | 12.6783807293001 |
| PaDEL | 2D | TSRW | Total self-return walk count | WalkCount descriptor | 10.254214844205 |
| PaDEL | 3D | Tu | T total size index / unweighted | PaDEL WHIM descriptor | 12.6862216935791 |
| PaDEL | 3D | Tv | T total size index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 10.2580408751846 |
| PaDEL | 2D | TWC | Total walk count (up to order 10) | WalkCount descriptor | 109.988573458936 |
| 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 | 202.382795257417 |
| PaDEL | 2D | VAdjMat | Vertex adjacency information (magnitude) | VAdjMa descriptor | 5.08746284125034 |
| 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 | 50.6184029673421 |
| PaDEL | 2D | VE1_D | Coefficient sum of the last eigenvector from topological distance matrix | Topological Distance Matrix descriptor | 0.004302302801074 |
| PaDEL | 2D | VE1_Dt | Coefficient sum of the last eigenvector from detour matrix | Detour Matrix descriptor | 0.036266196119174 |
| 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 | 0.000253076635357 |
| PaDEL | 2D | VE2_Dt | Average coefficient sum of the last eigenvector from detour matrix | Detour Matrix descriptor | 0.002133305654069 |
| 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 | -9.26262826964476 |
| PaDEL | 2D | VE3_Dt | Logarithmic coefficient sum of the last eigenvector from detour matrix | Detour Matrix descriptor | -5.63867765354512 |
| 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 | 55.8388786882487 |
| PaDEL | 3D | Vm | V total size index / weighted by relative mass | PaDEL WHIM descriptor | 26.4101577448173 |
| PaDEL | 3D | Vp | V total size index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 36.0369975208889 |
| 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 | 135.271113745999 |
| PaDEL | 2D | VR1_Dt | Randic-like eigenvector-based index from detour matrix | Detour Matrix descriptor | 279.077688999161 |
| 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 | 7.95712433799992 |
| PaDEL | 2D | VR2_Dt | Normalized Randic-like eigenvector-based index from detour matrix | Detour Matrix descriptor | 16.4163346470095 |
| 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 | 8.34237772476996 |
| PaDEL | 2D | VR3_Dt | Logarithmic Randic-like eigenvector-based index from detour matrix | Detour Matrix descriptor | 9.57353333703187 |
| 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 | 51.4080358549469 |
| RDKit | 2D | VSA_EState1 | VSA EState Descriptor 1 | MOE-type descriptor | 10.8995285336357 |
| RDKit | 2D | VSA_EState2 | VSA EState Descriptor 2 | MOE-type descriptor | 11.4004958742756 |
| RDKit | 2D | VSA_EState3 | VSA EState Descriptor 3 | MOE-type descriptor | 2.01374905517763 |
| RDKit | 2D | VSA_EState4 | VSA EState Descriptor 4 | MOE-type descriptor | 2.91002881708239 |
| RDKit | 2D | VSA_EState5 | VSA EState Descriptor 5 | MOE-type descriptor | 0.85963529856387 |
| RDKit | 2D | VSA_EState6 | VSA EState Descriptor 6 | MOE-type descriptor | 5.51320153061225 |
| RDKit | 2D | VSA_EState8 | VSA EState Descriptor 8 | MOE-type descriptor | 5.73669422398589 |
| PaDEL | 3D | Vu | V total size index / unweighted | PaDEL WHIM descriptor | 51.9255053967915 |
| PaDEL | 3D | Vv | V total size index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 32.084388521683 |
| PaDEL | 3D | WNSA.1 | PNSA-1 * total molecular surface area /1000 | CPSA descriptor | 79.2538407411882 |
| PaDEL | 3D | WNSA.2 | PNSA-2 * total molecular surface area / 1000 | CPSA descriptor | -82.5254331259221 |
| PaDEL | 3D | WNSA.3 | PNSA-3 * total molecular surface area / 1000 | CPSA descriptor | -12.0526485023604 |
| PaDEL | 2D | WPATH | Weiner path number | Wiener Numbers descriptor | 457 |
| PaDEL | 2D | WPOL | Weiner polarity number | Wiener Numbers descriptor | 29 |
| PaDEL | 3D | WPSA.1 | PPSA-1 * total molecular surface area / 1000 | CPSA descriptor | 225.135545230057 |
| PaDEL | 3D | WPSA.2 | PPSA-2 * total molecular surface area /1000 | CPSA descriptor | 234.429123035489 |
| PaDEL | 3D | WPSA.3 | PPSA-3 * total molecular surface area / 1000 | CPSA descriptor | 15.8931725432926 |
| PaDEL | 2D | WTPT.1 | Molecular ID | PaDEL Weighted Path descriptor | 34.8080479206799 |
| PaDEL | 2D | WTPT.2 | Molecular ID / number of atoms | PaDEL Weighted Path descriptor | 2.04753223062823 |
| PaDEL | 2D | WTPT.3 | Sum of path lengths starting from heteroatoms | PaDEL Weighted Path descriptor | 8.66236417937489 |
| PaDEL | 2D | WTPT.4 | Sum of path lengths starting from oxygens | PaDEL Weighted Path descriptor | 8.66236417937489 |
| PaDEL | 2D | XLogP | XLogP | XLogP descriptor | 1.906 |
| PaDEL | 2D | Zagreb | Sum of the squares of atom degree over all heavy atoms i | Zagreb Index descriptor | 96 |
| PaDEL | 2D | ZMIC0 | Z-modified information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 57.0520088524851 |
| PaDEL | 2D | ZMIC1 | Z-modified information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 35.105701473444 |
| PaDEL | 2D | ZMIC2 | Z-modified information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 26.1876963205174 |
| PaDEL | 2D | ZMIC3 | Z-modified information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 22.4317835416362 |
| PaDEL | 2D | ZMIC4 | Z-modified information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 21.641634131315 |
| PaDEL | 2D | ZMIC5 | Z-modified information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 21.641634131315 |
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