Ethyl butyrate
| Tool | Type | Descriptor | Description | Descriptor class | Result |
|---|---|---|---|---|---|
| PaDEL | 2D | AATS0e | Average Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.6284048 |
| PaDEL | 2D | AATS0i | Average Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 167.534026621799 |
| PaDEL | 2D | AATS0m | Average Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 69.4856747999999 |
| PaDEL | 2D | AATS0p | Average Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 1.1677581429094 |
| 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 | 167.344394879793 |
| PaDEL | 2D | AATS1e | Average Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.66712105263158 |
| PaDEL | 2D | AATS1i | Average Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 147.61463063999 |
| PaDEL | 2D | AATS1m | Average Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 68.3596582631579 |
| PaDEL | 2D | AATS1p | Average Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 1.50190272210526 |
| 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 | 209.426079456369 |
| PaDEL | 2D | AATS2e | Average Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.62839823529412 |
| PaDEL | 2D | AATS2i | Average Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 162.07213306866 |
| PaDEL | 2D | AATS2m | Average Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 44.1283617352941 |
| PaDEL | 2D | AATS2p | Average Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 1.05634367869532 |
| 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 | 137.4910826911 |
| PaDEL | 2D | AATS3e | Average Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.64672336842105 |
| PaDEL | 2D | AATS3i | Average Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 170.354956636635 |
| PaDEL | 2D | AATS3m | Average Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 32.8261602631578 |
| PaDEL | 2D | AATS3p | Average Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 0.875363188673263 |
| 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 | 112.70537063377 |
| PaDEL | 2D | AATS4e | Average Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.90728874074075 |
| PaDEL | 2D | AATS4i | Average Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 165.387249884311 |
| PaDEL | 2D | AATS4m | Average Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 40.3314601851852 |
| PaDEL | 2D | AATS4p | Average Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 0.985464757225704 |
| 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 | 132.636026806285 |
| PaDEL | 2D | AATS5e | Average Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.96892033333334 |
| PaDEL | 2D | AATS5i | Average Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 168.250864164935 |
| PaDEL | 2D | AATS5m | Average Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 22.7791340833333 |
| PaDEL | 2D | AATS5p | Average Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 0.9246275951415 |
| 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 | 114.255041841094 |
| PaDEL | 2D | AATS6e | Average Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 6.94768933333333 |
| PaDEL | 2D | AATS6i | Average Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 167.009350164833 |
| PaDEL | 2D | AATS6m | Average Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 13.1188400476191 |
| PaDEL | 2D | AATS6p | Average Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 0.874784388023333 |
| PaDEL | 2D | AATS6s | Average Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | 1.47619047619048 |
| PaDEL | 2D | AATS6v | Average Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 89.6057385601818 |
| PaDEL | 2D | AATS7e | Average Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 6.85152 |
| PaDEL | 2D | AATS7i | Average Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 174.319283920466 |
| PaDEL | 2D | AATS7m | Average Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 4.713072 |
| PaDEL | 2D | AATS7p | Average Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 0.667590039899334 |
| PaDEL | 2D | AATS7s | Average Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | 1.33333333333333 |
| PaDEL | 2D | AATS7v | Average Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 58.9680350774597 |
| PaDEL | 2D | AATS8e | Average Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 6.718464 |
| PaDEL | 2D | AATS8i | Average Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 184.917652024249 |
| PaDEL | 2D | AATS8m | Average Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 1.016064 |
| PaDEL | 2D | AATS8p | Average Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 0.444612904849 |
| PaDEL | 2D | AATS8s | Average Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | 1 |
| PaDEL | 2D | AATS8v | Average Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | 31.0837444309303 |
| PaDEL | 2D | AATSC0c | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by charges | Auto correlation descriptor | 0.01324874494538 |
| PaDEL | 2D | AATSC0e | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.09667344 |
| PaDEL | 2D | AATSC0i | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 1.15083690186276 |
| PaDEL | 2D | AATSC0m | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 35.7528108 |
| PaDEL | 2D | AATSC0p | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 0.20485594724376 |
| 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 | 46.5632302645826 |
| PaDEL | 2D | AATSC1c | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | -0.008561567098914 |
| PaDEL | 2D | AATSC1e | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.63284210526668E-05 |
| PaDEL | 2D | AATSC1i | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | -0.344671669402979 |
| PaDEL | 2D | AATSC1m | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | -0.723139210526289 |
| PaDEL | 2D | AATSC1p | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | -0.056429138382402 |
| 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 | -7.80218952991757 |
| PaDEL | 2D | AATSC2c | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | 0.001783267471277 |
| PaDEL | 2D | AATSC2e | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.022342065882353 |
| PaDEL | 2D | AATSC2i | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | -0.23212587000093 |
| PaDEL | 2D | AATSC2m | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 1.2373066764706 |
| PaDEL | 2D | AATSC2p | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | -0.040525567801931 |
| 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 | -6.19027967868698 |
| PaDEL | 2D | AATSC3c | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | -0.000590905065501 |
| PaDEL | 2D | AATSC3e | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.015699208421053 |
| PaDEL | 2D | AATSC3i | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 0.146158091772503 |
| PaDEL | 2D | AATSC3m | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 1.66654594736842 |
| PaDEL | 2D | AATSC3p | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 0.028429633800714 |
| 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 | 6.41270789957041 |
| PaDEL | 2D | AATSC4c | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | 0.001263810498444 |
| PaDEL | 2D | AATSC4e | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.025572254814815 |
| PaDEL | 2D | AATSC4i | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | -0.136042939567404 |
| PaDEL | 2D | AATSC4m | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | -6.90392825925925 |
| PaDEL | 2D | AATSC4p | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | -0.024295567577664 |
| 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 | -6.41678818529087 |
| PaDEL | 2D | AATSC5c | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | -0.002352942887584 |
| PaDEL | 2D | AATSC5e | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.048203906666667 |
| PaDEL | 2D | AATSC5i | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 0.06410433895629 |
| PaDEL | 2D | AATSC5m | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | -22.4627659166667 |
| PaDEL | 2D | AATSC5p | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | -0.004068127511377 |
| 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 | -14.4759726228599 |
| PaDEL | 2D | AATSC6c | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 0.000236238922025 |
| PaDEL | 2D | AATSC6e | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.010943893333333 |
| PaDEL | 2D | AATSC6i | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | -0.184960853131074 |
| PaDEL | 2D | AATSC6m | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | -1.3746090952381 |
| PaDEL | 2D | AATSC6p | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | -0.033456371895884 |
| 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 | -6.38536947337562 |
| PaDEL | 2D | AATSC7c | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | 0.000230618348606 |
| PaDEL | 2D | AATSC7e | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.01540256 |
| PaDEL | 2D | AATSC7i | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | -0.055887788401361 |
| PaDEL | 2D | AATSC7m | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 5.43519999999998 |
| PaDEL | 2D | AATSC7p | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | -0.00626435061736 |
| 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 | 2.23821178733841 |
| PaDEL | 2D | AATSC8c | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | 0.000582358010865 |
| PaDEL | 2D | AATSC8e | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.02322576 |
| PaDEL | 2D | AATSC8i | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 0.489275348116838 |
| PaDEL | 2D | AATSC8m | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 23.04 |
| PaDEL | 2D | AATSC8p | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 0.09889943149584 |
| 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 | 29.3197197816195 |
| PaDEL | 3D | Ae | A total size index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 9.75272615076176 |
| PaDEL | 3D | Ai | A total size index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 10.715814178443 |
| PaDEL | 2D | ALogP | Ghose-Crippen LogKow | ALOGP descriptor | 0.0597 |
| PaDEL | 2D | ALogp2 | Square of AlogP | ALOGP descriptor | 0.00356409 |
| PaDEL | 3D | Am | A total size index / weighted by relative mass | PaDEL WHIM descriptor | 4.07938293929896 |
| PaDEL | 2D | AMR | Molar refractivity | ALOGP descriptor | 29.6417 |
| PaDEL | 2D | AMW | Average molecular weight (Molecular weight / Total number of atoms) | PaDEL Weight descriptor | 5.8041864812 |
| PaDEL | 3D | Ap | A total size index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 7.05811880072971 |
| PaDEL | 2D | apol | Sum of the atomic polarizabilities (including implicit hydrogens) | APol descriptor | 20.165516 |
| PaDEL | 3D | As | A total size index / weighted by relative I-state | PaDEL WHIM descriptor | 9.98566343684295 |
| 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 | 0.709920871872918 |
| Pybel | 1D | atoms | Number of atoms | Constitutional descriptor | 20 |
| PaDEL | 2D | ATS0e | Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 152.568096 |
| PaDEL | 2D | ATS0i | Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 3350.68053243599 |
| PaDEL | 2D | ATS0m | Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 1389.713496 |
| PaDEL | 2D | ATS0p | Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 23.355162858188 |
| 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 | 3346.88789759586 |
| PaDEL | 2D | ATS1e | Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 145.6753 |
| PaDEL | 2D | ATS1i | Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 2804.6779821598 |
| PaDEL | 2D | ATS1m | Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 1298.833507 |
| PaDEL | 2D | ATS1p | Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 28.53615172 |
| 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 | 3979.09550967101 |
| PaDEL | 2D | ATS2e | Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 259.36554 |
| PaDEL | 2D | ATS2i | Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 5510.45252433444 |
| PaDEL | 2D | ATS2m | Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 1500.364299 |
| PaDEL | 2D | ATS2p | Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 35.915685075641 |
| 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 | 4674.69681149741 |
| PaDEL | 2D | ATS3e | Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 290.575488 |
| PaDEL | 2D | ATS3i | Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 6473.48835219213 |
| PaDEL | 2D | ATS3m | Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 1247.39409 |
| PaDEL | 2D | ATS3p | Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 33.263801169584 |
| 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 | 4282.80408408327 |
| PaDEL | 2D | ATS4e | Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 213.496796 |
| PaDEL | 2D | ATS4i | Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 4465.45574687639 |
| PaDEL | 2D | ATS4m | Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 1088.949425 |
| PaDEL | 2D | ATS4p | Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 26.607548445094 |
| 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 | 3581.17272376969 |
| PaDEL | 2D | ATS5e | Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 191.254088 |
| PaDEL | 2D | ATS5i | Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 4038.02073995845 |
| PaDEL | 2D | ATS5m | Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 546.699218 |
| PaDEL | 2D | ATS5p | Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 22.191062283396 |
| 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 | 2742.12100418625 |
| PaDEL | 2D | ATS6e | Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 145.901476 |
| PaDEL | 2D | ATS6i | Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 3507.19635346149 |
| PaDEL | 2D | ATS6m | Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 275.495641 |
| PaDEL | 2D | ATS6p | Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 18.37047214849 |
| PaDEL | 2D | ATS6s | Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | 31 |
| PaDEL | 2D | ATS6v | Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 1881.72050976382 |
| PaDEL | 2D | ATS7e | Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 123.32736 |
| PaDEL | 2D | ATS7i | Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 3137.74711056839 |
| PaDEL | 2D | ATS7m | Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 84.835296 |
| PaDEL | 2D | ATS7p | Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 12.016620718188 |
| PaDEL | 2D | ATS7s | Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | 24 |
| PaDEL | 2D | ATS7v | Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 1061.42463139427 |
| PaDEL | 2D | ATS8e | Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 60.466176 |
| PaDEL | 2D | ATS8i | Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 1664.25886821824 |
| PaDEL | 2D | ATS8m | Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 9.144576 |
| PaDEL | 2D | ATS8p | Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 4.001516143641 |
| PaDEL | 2D | ATS8s | Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | 9 |
| PaDEL | 2D | ATS8v | Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | 279.753699878372 |
| PaDEL | 2D | ATSC0c | Centered Broto-Moreau autocorrelation - lag 0 / weighted by charges | Auto correlation descriptor | 0.264974898907605 |
| PaDEL | 2D | ATSC0e | Centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.9334688 |
| PaDEL | 2D | ATSC0i | Centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 23.0167380372552 |
| PaDEL | 2D | ATSC0m | Centered Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 715.056216 |
| PaDEL | 2D | ATSC0p | Centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 4.0971189448752 |
| 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 | 931.264605291653 |
| PaDEL | 2D | ATSC1c | Centered Broto-Moreau autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | -0.162669774879361 |
| PaDEL | 2D | ATSC1e | Centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.001450240000001 |
| PaDEL | 2D | ATSC1i | Centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | -6.54876171865661 |
| PaDEL | 2D | ATSC1m | Centered Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | -13.7396449999995 |
| PaDEL | 2D | ATSC1p | Centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | -1.07215362926563 |
| 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 | -148.241601068434 |
| PaDEL | 2D | ATSC2c | Centered Broto-Moreau autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | 0.060631094023432 |
| PaDEL | 2D | ATSC2e | Centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.759630240000001 |
| PaDEL | 2D | ATSC2i | Centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | -7.89227958003162 |
| PaDEL | 2D | ATSC2m | Centered Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 42.0684270000004 |
| PaDEL | 2D | ATSC2p | Centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | -1.37786930526564 |
| 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 | -210.469509075357 |
| PaDEL | 2D | ATSC3c | Centered Broto-Moreau autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | -0.022454392489041 |
| PaDEL | 2D | ATSC3e | Centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.596569919999998 |
| PaDEL | 2D | ATSC3i | Centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 5.5540074873551 |
| PaDEL | 2D | ATSC3m | Centered Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 63.3287459999999 |
| PaDEL | 2D | ATSC3p | Centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 1.08032608442712 |
| 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 | 243.682900183676 |
| PaDEL | 2D | ATSC4c | Centered Broto-Moreau autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | 0.034122883457993 |
| PaDEL | 2D | ATSC4e | Centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.690450879999997 |
| PaDEL | 2D | ATSC4i | Centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | -3.67315936831992 |
| PaDEL | 2D | ATSC4m | Centered Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | -186.406063 |
| PaDEL | 2D | ATSC4p | Centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | -0.655980324596919 |
| 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 | -173.253281002854 |
| PaDEL | 2D | ATSC5c | Centered Broto-Moreau autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | -0.056470629302026 |
| PaDEL | 2D | ATSC5e | Centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | -1.15689376 |
| PaDEL | 2D | ATSC5i | Centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 1.53850413495096 |
| PaDEL | 2D | ATSC5m | Centered Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | -539.106382 |
| PaDEL | 2D | ATSC5p | Centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | -0.097635060273041 |
| 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 | -347.423342948637 |
| PaDEL | 2D | ATSC6c | Centered Broto-Moreau autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 0.004961017362516 |
| PaDEL | 2D | ATSC6e | Centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.229821759999997 |
| PaDEL | 2D | ATSC6i | Centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | -3.88417791575256 |
| PaDEL | 2D | ATSC6m | Centered Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | -28.8667910000002 |
| PaDEL | 2D | ATSC6p | Centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | -0.70258380981356 |
| 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 | -134.092758940888 |
| PaDEL | 2D | ATSC7c | Centered Broto-Moreau autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | 0.004151130274899 |
| PaDEL | 2D | ATSC7e | Centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.277246079999996 |
| PaDEL | 2D | ATSC7i | Centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | -1.00598019122449 |
| PaDEL | 2D | ATSC7m | Centered Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 97.8335999999996 |
| PaDEL | 2D | ATSC7p | Centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | -0.112758311112482 |
| 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 | 40.2878121720913 |
| PaDEL | 2D | ATSC8c | Centered Broto-Moreau autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | 0.005241222097786 |
| PaDEL | 2D | ATSC8e | Centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.209031839999998 |
| PaDEL | 2D | ATSC8i | Centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 4.40347813305154 |
| PaDEL | 2D | ATSC8m | Centered Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 207.36 |
| PaDEL | 2D | ATSC8p | Centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 0.890094883462557 |
| 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 | 263.877478034576 |
| PaDEL | 3D | Au | A total size index / unweighted | PaDEL WHIM descriptor | 10.1441036855305 |
| PaDEL | 3D | Av | A total size index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 5.89881506480119 |
| 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 | 3.05517220390962 |
| PaDEL | 2D | BCUTc.1h | nlow highest partial charge weighted BCUTS | BCUT descriptor | 0.261460028541222 |
| PaDEL | 2D | BCUTc.1l | nhigh lowest partial charge weighted BCUTS | BCUT descriptor | -0.315928883725258 |
| PaDEL | 2D | BCUTp.1h | nlow highest polarizability weighted BCUTS | BCUT descriptor | 6.62357133250408 |
| PaDEL | 2D | BCUTp.1l | nhigh lowest polarizability weighted BCUTS | BCUT descriptor | 4.03612025940233 |
| PaDEL | 2D | BCUTw.1h | nlow highest atom weighted BCUTS | BCUT descriptor | 15.9959176549693 |
| PaDEL | 2D | BCUTw.1l | nhigh lowest atom weighted BCUTS | BCUT descriptor | 11.89 |
| RDKit | 2D | BertzCT | A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981). | Topological descriptor | 60.9287868934203 |
| PaDEL | 2D | BIC0 | Bond information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 0.299741646736509 |
| PaDEL | 2D | BIC1 | Bond information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 0.479172848087062 |
| PaDEL | 2D | BIC2 | Bond information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 0.751155334701519 |
| PaDEL | 2D | BIC3 | Bond information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 0.820568798649447 |
| PaDEL | 2D | BIC4 | Bond information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 0.797430977333471 |
| PaDEL | 2D | BIC5 | Bond information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 0.669284287316182 |
| Pybel | 1D | bonds | Number of bonds | Constitutional descriptor | 19 |
| 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 | 15.992484 |
| 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 | C2SP3 | Singly bound carbon bound to two other carbons | PaDEL Carbon Types descriptor | 2 |
| RDKit | 2D | Chi0 | From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 6.40577739393582 |
| 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 | 5.43781692448737 |
| RDKit | 2D | Chi0v | From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 5.43781692448737 |
| RDKit | 2D | Chi1 | From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 3.80806041249045 |
| RDKit | 2D | Chi1n | Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991). | Connectivity descriptor | 2.96469037802504 |
| RDKit | 2D | Chi1v | From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 2.96469037802504 |
| 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 | 1.55502116982037 |
| RDKit | 2D | Chi2v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 1.55502116982037 |
| 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 | 0.759449350244183 |
| RDKit | 2D | Chi3v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 0.759449350244183 |
| RDKit | 2D | Chi4n | Similar to Hall Kier Chi4v, but uses nVal instead of valence.This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). | Connectivity descriptor | 0.437280566595479 |
| RDKit | 2D | Chi4v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 0.437280566595479 |
| PaDEL | 2D | CIC0 | Complementary information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 3.02646625064904 |
| PaDEL | 2D | CIC1 | Complementary information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 2.25097750043269 |
| PaDEL | 2D | CIC2 | Complementary information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 1.07548875021635 |
| PaDEL | 2D | CIC3 | Complementary information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 0.775488750216348 |
| PaDEL | 2D | CIC4 | Complementary information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 0.875488750216347 |
| PaDEL | 2D | CIC5 | Complementary information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 1.42932953006889 |
| PaDEL | 2D | CrippenLogP | Crippen's LogP | Crippen descriptor | 1.58349 |
| PaDEL | 2D | CrippenMR | Crippen's molar refractivity | Crippen descriptor | 34.784 |
| 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 | 1.58869706543626 |
| 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 | 1.77321356376072 |
| PaDEL | 3D | Dm | D total accessibility index / weighted by relative mass | PaDEL WHIM descriptor | 0.663661210108897 |
| PaDEL | 3D | Dp | D total accessibility index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 1.10260337904127 |
| PaDEL | 3D | DPSA.1 | Difference of PPSA-1 and PNSA-1 | CPSA descriptor | 300.425064944264 |
| PaDEL | 3D | DPSA.2 | Difference of FPSA-2 and PNSA-2 | CPSA descriptor | 355.012829680986 |
| PaDEL | 3D | DPSA.3 | Difference of PPSA-3 and PNSA-3 | CPSA descriptor | 37.4942758071405 |
| PaDEL | 3D | Ds | D total accessibility index / weighted by relative I-state | PaDEL WHIM descriptor | 1.62729797747047 |
| PaDEL | 3D | Du | D total accessibility index / unweighted | PaDEL WHIM descriptor | 1.66066213586563 |
| PaDEL | 3D | Dv | D total accessibility index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.904313631301757 |
| PaDEL | 3D | E1e | 1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.568666522522939 |
| PaDEL | 3D | E1i | 1st component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.626491125293473 |
| PaDEL | 3D | E1m | 1st component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.269942687212381 |
| PaDEL | 3D | E1p | 1st component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.530986238759985 |
| PaDEL | 3D | E1s | 1st component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.5779800677964 |
| PaDEL | 3D | E1u | 1st component accessibility directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.614011109966533 |
| PaDEL | 3D | E1v | 1st component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.442372999087331 |
| PaDEL | 3D | E2e | 2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.574935683156653 |
| PaDEL | 3D | E2i | 2nd component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.59211728235819 |
| PaDEL | 3D | E2m | 2nd component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.378674276460846 |
| PaDEL | 3D | E2p | 2nd component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.341154277175379 |
| PaDEL | 3D | E2s | 2nd component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.596090279727382 |
| PaDEL | 3D | E2u | 2nd component accessibility directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.54762116181296 |
| PaDEL | 3D | E2v | 2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.333499302141496 |
| PaDEL | 3D | E3e | 3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.445094859756668 |
| PaDEL | 3D | E3i | 3rd component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.554605156109053 |
| PaDEL | 3D | E3m | 3rd component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.015044246435669 |
| PaDEL | 3D | E3p | 3rd component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.230462863105907 |
| PaDEL | 3D | E3s | 3rd component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.453227629946685 |
| PaDEL | 3D | E3u | 3rd component accessibility directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.499029864086133 |
| PaDEL | 3D | E3v | 3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.12844133007293 |
| PaDEL | 2D | ECCEN | A topological descriptor combining distance and adjacency information | Eccentric Connectivity Index descriptor | 61 |
| RDKit | 3D | Eccentricity | Molecular eccentricity | Geometrical descriptor | 0.994101329837632 |
| PaDEL | 2D | EE_D | Estrada-like index from topological distance matrix | Topological Distance Matrix descriptor | 19.542023060148 |
| PaDEL | 2D | EE_Dt | Estrada-like index from detour matrix | Detour Matrix descriptor | 19.542023060148 |
| 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 | 5.96930528795185 |
| 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 | 13.0277035874389 |
| 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 | 6.42082162292601 |
| 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 | 13.8474743993812 |
| RDKit | 2D | EState_VSA8 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 4.73686295380005 |
| 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 | 116.083729624 |
| PaDEL | 3D | FNSA.1 | PNSA-1 / total molecular surface area | CPSA descriptor | 0.189286083868398 |
| PaDEL | 3D | FNSA.2 | PNSA-2 / total molecular surface area | CPSA descriptor | -0.139000790790571 |
| PaDEL | 3D | FNSA.3 | PNSA-3 / total molecular surface area | CPSA descriptor | -0.033991619621769 |
| RDKit | 2D | FpDensityMorgan1 | Morgan fingerprint density | Topological descriptor | 1.5 |
| RDKit | 2D | FpDensityMorgan2 | Morgan fingerprint density | Topological descriptor | 2.125 |
| RDKit | 2D | FpDensityMorgan3 | Morgan fingerprint density | Topological descriptor | 2.5 |
| PaDEL | 3D | FPSA.1 | PPSA-1 / total molecular surface area | CPSA descriptor | 0.810713916131602 |
| PaDEL | 3D | FPSA.2 | PPSA-2 / total molecular surface area | CPSA descriptor | 0.595341575799947 |
| PaDEL | 3D | FPSA.3 | PPSA-3 / total molecular surface area | CPSA descriptor | 0.043565113340684 |
| RDKit | 1D | fr_C_O | Number of carbonyl O | Constitutional descriptor | 1 |
| RDKit | 1D | fr_C_O_noCOO | Number of carbonyl O, excluding COOH | Constitutional descriptor | 1 |
| RDKit | 1D | fr_ester | Number of esters | Constitutional descriptor | 1 |
| RDKit | 1D | fr_ether | Number of ether oxygens | Constitutional descriptor | 1 |
| RDKit | 1D | FractionCSP3 | The fraction of C atoms that are SP3 hybridized. | Constitutional descriptor | 0.833333333333333 |
| PaDEL | 2D | fragC | Complexity of a system | PaDEL Fragment Complexity descriptor | 7.02 |
| PaDEL | 2D | GATS1c | Geary autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | 1.62851344978935 |
| PaDEL | 2D | GATS1e | Geary autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.713221749427764 |
| PaDEL | 2D | GATS1i | Geary autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 1.78739288155664 |
| PaDEL | 2D | GATS1m | Geary autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 1.04922138037885 |
| PaDEL | 2D | GATS1p | Geary autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 1.74968845316556 |
| PaDEL | 2D | GATS1v | Geary autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | 1.50594952767392 |
| PaDEL | 2D | GATS2c | Geary autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | 0.93070356574083 |
| PaDEL | 2D | GATS2e | Geary autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.738250888156836 |
| PaDEL | 2D | GATS2i | Geary autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 1.26430894817216 |
| PaDEL | 2D | GATS2m | Geary autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 0.951186958680118 |
| PaDEL | 2D | GATS2p | Geary autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 1.25480149353285 |
| PaDEL | 2D | GATS2v | Geary autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 1.16181839952118 |
| PaDEL | 2D | GATS3c | Geary autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | 1.3432891053883 |
| PaDEL | 2D | GATS3e | Geary autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.3682330948397 |
| PaDEL | 2D | GATS3i | Geary autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 0.715586417133118 |
| PaDEL | 2D | GATS3m | Geary autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 0.947623773960732 |
| PaDEL | 2D | GATS3p | Geary autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 0.698421088549374 |
| PaDEL | 2D | GATS3v | Geary autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 0.728478122713512 |
| PaDEL | 2D | GATS4c | Geary autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | 1.49311962479391 |
| PaDEL | 2D | GATS4e | Geary autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.72473263635842 |
| PaDEL | 2D | GATS4i | Geary autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 1.09068724867124 |
| PaDEL | 2D | GATS4m | Geary autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 1.2826835885938 |
| PaDEL | 2D | GATS4p | Geary autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 1.06782266073779 |
| PaDEL | 2D | GATS4v | Geary autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 1.07879532347894 |
| PaDEL | 2D | GATS5c | Geary autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | 1.34447668894423 |
| PaDEL | 2D | GATS5e | Geary autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2.12179917255453 |
| PaDEL | 2D | GATS5i | Geary autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 0.846220953151484 |
| PaDEL | 2D | GATS5m | Geary autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 1.72279961080011 |
| PaDEL | 2D | GATS5p | Geary autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 0.890994961865898 |
| PaDEL | 2D | GATS5v | Geary autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 1.18043493588722 |
| PaDEL | 2D | GATS6c | Geary autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 0.106082357627179 |
| PaDEL | 2D | GATS6e | Geary autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.055489215376357 |
| PaDEL | 2D | GATS6i | Geary autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 1.07449073130217 |
| PaDEL | 2D | GATS6m | Geary autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 0.765925184998056 |
| PaDEL | 2D | GATS6p | Geary autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 1.11123739048093 |
| PaDEL | 2D | GATS6v | Geary autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 1.09360275393266 |
| PaDEL | 2D | GATS7c | Geary autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | 0.08657015437701 |
| PaDEL | 2D | GATS7e | Geary autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.03884245076345 |
| PaDEL | 2D | GATS7i | Geary autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 0.752143511911516 |
| PaDEL | 2D | GATS7m | Geary autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 0.536147629498639 |
| PaDEL | 2D | GATS7p | Geary autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 0.77786617333665 |
| PaDEL | 2D | GATS7v | Geary autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 0.765521927752859 |
| PaDEL | 2D | GATS8c | Geary autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | 0.000186057889388 |
| PaDEL | 3D | geomDiameter | Geometrical diameter | PaDEL Petitjean Shape Index descriptor | 9.12405262808145 |
| PaDEL | 3D | geomRadius | Geometrical radius (minimum geometric eccentricity) | PaDEL Petitjean Shape Index descriptor | 4.67055864110494 |
| PaDEL | 3D | geomShape | Petitjean geometric shape index | PaDEL Petitjean Shape Index descriptor | 0.953524905518139 |
| PaDEL | 2D | GGI1 | Topological charge index of order 1 | Topological Charge descriptor | 1.5 |
| PaDEL | 2D | GGI2 | Topological charge index of order 2 | Topological Charge descriptor | 0.666666666666667 |
| PaDEL | 2D | GGI3 | Topological charge index of order 3 | Topological Charge descriptor | 0.375 |
| PaDEL | 2D | GGI4 | Topological charge index of order 4 | Topological Charge descriptor | 0.08 |
| PaDEL | 2D | GGI5 | Topological charge index of order 5 | Topological Charge descriptor | 0.055555555555556 |
| 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 | 574.847611105987 |
| PaDEL | 3D | GRAV.2 | Square root of gravitational index of heavy atoms | Gravitational Index descriptor | 23.9759798779109 |
| PaDEL | 3D | GRAV.3 | Cube root of gravitational index of heavy atoms | Gravitational Index descriptor | 8.31478282494231 |
| PaDEL | 3D | GRAV.4 | Gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index descriptor | 942.205346255058 |
| PaDEL | 3D | GRAV.5 | Square root of gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index descriptor | 30.6953635954204 |
| PaDEL | 3D | GRAV.6 | Cube root of gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index descriptor | 9.80351583643997 |
| PaDEL | 3D | GRAVH.1 | Gravitational index - hydrogens included | Gravitational Index descriptor | 694.877518575852 |
| PaDEL | 3D | GRAVH.2 | Square root of hydrogen-included gravitational index | Gravitational Index descriptor | 26.3605295579556 |
| PaDEL | 3D | GRAVH.3 | Cube root of hydrogen-included gravitational index | Gravitational Index descriptor | 8.85732853373597 |
| RDKit | 2D | HallKierAlpha | The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991). | Topological descriptor | -0.53 |
| Pybel | 1D | HBA1 | Number of Hydrogen Bond Acceptors 1 (JoelLib) | Constitutional descriptor | 14 |
| Pybel | 1D | HBA2 | Number of Hydrogen Bond Acceptors 2 (JoelLib) | Constitutional descriptor | 2 |
| RDKit | 1D | HeavyAtomCount | Number of heavy atoms of a molecule. | Constitutional descriptor | 8 |
| RDKit | 1D | HeavyAtomMolWt | The average molecular weight of the molecule ignoring hydrogens | Constitutional descriptor | 104.064 |
| 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 | 0.833333333333333 |
| PaDEL | 2D | IC0 | Information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 1.29546184423832 |
| PaDEL | 2D | IC1 | Information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 2.07095059445467 |
| PaDEL | 2D | IC2 | Information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 3.24643934467102 |
| PaDEL | 2D | IC3 | Information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 3.54643934467101 |
| PaDEL | 2D | IC4 | Information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 3.44643934467102 |
| PaDEL | 2D | IC5 | Information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 2.89259856481847 |
| RDKit | 3D | InertialShapeFactor | Inertial shape factor | Geometrical descriptor | 0.014775677931656 |
| 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 | 50.2522645050459 |
| PaDEL | 2D | JGI1 | Mean topological charge index of order 1 | Topological Charge descriptor | 0.214285714285714 |
| PaDEL | 2D | JGI2 | Mean topological charge index of order 2 | Topological Charge descriptor | 0.095238095238095 |
| PaDEL | 2D | JGI3 | Mean topological charge index of order 3 | Topological Charge descriptor | 0.0625 |
| PaDEL | 2D | JGI4 | Mean topological charge index of order 4 | Topological Charge descriptor | 0.016 |
| PaDEL | 2D | JGI5 | Mean topological charge index of order 5 | Topological Charge descriptor | 0.027777777777778 |
| PaDEL | 2D | JGT | Global topological charge index | Topological Charge descriptor | 0.415801587301587 |
| RDKit | 2D | Kappa1 | Hall-Kier Kappa1 value | Topological descriptor | 7.47 |
| RDKit | 2D | Kappa2 | Hall-Kier Kappa2 value | Topological descriptor | 4.62455950540958 |
| RDKit | 2D | Kappa3 | Hall-Kier Kappa2 value | Topological descriptor | 3.65281535648994 |
| PaDEL | 3D | Ke | K global shape index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.796415598653984 |
| PaDEL | 3D | Ki | K global shape index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.797064984038472 |
| PaDEL | 2D | Kier1 | First kappa shape index | KappaShape Indices descriptor | 8 |
| PaDEL | 2D | Kier2 | Second kappa shape index | KappaShape Indices descriptor | 5.14285714285714 |
| PaDEL | 2D | Kier3 | Third kappa (κ) shape index | KappaShape Indices descriptor | 5 |
| PaDEL | 3D | Km | K global shape index / weighted by relative mass | PaDEL WHIM descriptor | 0.814252424437481 |
| PaDEL | 3D | Kp | K global shape index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.836114452499063 |
| PaDEL | 3D | Ks | K global shape index / weighted by relative I-state | PaDEL WHIM descriptor | 0.795133042780499 |
| PaDEL | 3D | Ku | K global shape index / unweighted | PaDEL WHIM descriptor | 0.802865698503744 |
| PaDEL | 3D | Kv | K global shape index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.835221768496443 |
| PaDEL | 3D | L1e | 1st component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 7.75266459036622 |
| PaDEL | 3D | L1i | 1st component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 8.13728412172104 |
| PaDEL | 3D | L1m | 1st component size directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 5.34150549909472 |
| PaDEL | 3D | L1p | 1st component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 7.49153314978704 |
| PaDEL | 3D | L1s | 1st component size directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 7.81576971113797 |
| PaDEL | 3D | L1u | 1st component size directional WHIM index / unweighted | PaDEL WHIM descriptor | 8.05584724193742 |
| PaDEL | 3D | L1v | 1st component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 6.83791675305336 |
| PaDEL | 3D | L2e | 2nd component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.846010044610859 |
| PaDEL | 3D | L2i | 2nd component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.858541684575241 |
| PaDEL | 3D | L2m | 2nd component size directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.686615310171486 |
| PaDEL | 3D | L2p | 2nd component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.651636925696893 |
| PaDEL | 3D | L2s | 2nd component size directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.861493238852716 |
| PaDEL | 3D | L2u | 2nd component size directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.825643759438301 |
| PaDEL | 3D | L2v | 2nd component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.644308019516011 |
| PaDEL | 3D | L3e | 3rd component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.371440270785583 |
| PaDEL | 3D | L3i | 3rd component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.41459412854603 |
| PaDEL | 3D | L3m | 3rd component size directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.068317058878829 |
| PaDEL | 3D | L3p | 3rd component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.267261907840821 |
| PaDEL | 3D | L3s | 3rd component size directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.374822186790044 |
| PaDEL | 3D | L3u | 3rd component size directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.393272220024269 |
| PaDEL | 3D | L3v | 3rd component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.199551672050785 |
| RDKit | 2D | LabuteASA | Labute's Approximate Surface Area (ASA from MOE) | MOE-type descriptor | 49.8390289293632 |
| PaDEL | 2D | LipoaffinityIndex | Lipoaffinity index | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 3D | LOBMAX | The maximum L/B ratio | Length Over Breadth descriptor | 2.43347808922227 |
| PaDEL | 3D | LOBMIN | The L/B ratio for the rotation that results in the minimum area | Length Over Breadth descriptor | 2.43347808922227 |
| Pybel | 2D | logP | octanol/water partition coefficient | Molecular property descriptor | 1.3496 |
| PaDEL | 2D | Mare | Mean atomic Allred-Rochow electronegativities (scaled on carbon atom) | Constitutional descriptor | 0.968 |
| PaDEL | 2D | MATS1c | Moran autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | -0.646217217873087 |
| PaDEL | 2D | MATS1e | Moran autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.000789549032833 |
| PaDEL | 2D | MATS1i | Moran autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | -0.299496539296828 |
| PaDEL | 2D | MATS1m | Moran autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | -0.020226079973726 |
| PaDEL | 2D | MATS1p | Moran autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | -0.275457652763462 |
| PaDEL | 2D | MATS1v | Moran autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | -0.167561174033326 |
| PaDEL | 2D | MATS2c | Moran autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | 0.134598973610646 |
| PaDEL | 2D | MATS2e | Moran autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.231108625930276 |
| PaDEL | 2D | MATS2i | Moran autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | -0.201701795993167 |
| PaDEL | 2D | MATS2m | Moran autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 0.03460725601106 |
| PaDEL | 2D | MATS2p | Moran autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | -0.197824707298874 |
| PaDEL | 2D | MATS2v | Moran autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | -0.132943518813287 |
| PaDEL | 2D | MATS3c | Moran autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | -0.04460083335721 |
| PaDEL | 2D | MATS3e | Moran autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.162394225560326 |
| PaDEL | 2D | MATS3i | Moran autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 0.127001568628821 |
| PaDEL | 2D | MATS3m | Moran autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 0.046613004965988 |
| PaDEL | 2D | MATS3p | Moran autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 0.138778659751991 |
| PaDEL | 2D | MATS3v | Moran autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 0.137720425819514 |
| PaDEL | 2D | MATS4c | Moran autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | 0.095390959947861 |
| PaDEL | 2D | MATS4e | Moran autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.26452203226465 |
| PaDEL | 2D | MATS4i | Moran autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | -0.11821218049856 |
| PaDEL | 2D | MATS4m | Moran autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | -0.193101692000654 |
| PaDEL | 2D | MATS4p | Moran autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | -0.118598302390285 |
| PaDEL | 2D | MATS4v | Moran autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | -0.137808054742535 |
| PaDEL | 2D | MATS5c | Moran autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | -0.177597417512734 |
| PaDEL | 2D | MATS5e | Moran autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.498626165228698 |
| PaDEL | 2D | MATS5i | Moran autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 0.055702366558224 |
| PaDEL | 2D | MATS5m | Moran autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | -0.628279718826098 |
| PaDEL | 2D | MATS5p | Moran autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | -0.019858478926833 |
| PaDEL | 2D | MATS5v | Moran autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | -0.310888495935616 |
| PaDEL | 2D | MATS6c | Moran autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 0.017831041581562 |
| PaDEL | 2D | MATS6e | Moran autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.11320475751492 |
| PaDEL | 2D | MATS6i | Moran autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | -0.160718563014181 |
| PaDEL | 2D | MATS6m | Moran autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | -0.038447581168586 |
| PaDEL | 2D | MATS6p | Moran autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | -0.163316576091754 |
| PaDEL | 2D | MATS6v | Moran autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | -0.137133301042314 |
| PaDEL | 2D | MATS7c | Moran autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | 0.017406807177303 |
| PaDEL | 2D | MATS7e | Moran autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.159325663801762 |
| PaDEL | 2D | MATS7i | Moran autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | -0.048562735788972 |
| PaDEL | 2D | MATS7m | Moran autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 0.152021613920212 |
| PaDEL | 2D | MATS7p | Moran autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | -0.030579295849811 |
| PaDEL | 2D | MATS7v | Moran autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 0.048068224103448 |
| PaDEL | 2D | MATS8c | Moran autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | 0.043955711523313 |
| PaDEL | 2D | MATS8e | Moran autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.240249648714267 |
| PaDEL | 2D | MATS8i | Moran autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 0.425147427341694 |
| PaDEL | 2D | MATS8m | Moran autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 0.644424857359745 |
| PaDEL | 2D | MATS8p | Moran autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 0.482775495788552 |
| PaDEL | 2D | MATS8v | Moran autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | 0.629675381519245 |
| 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 | 10.4208333333333 |
| RDKit | 2D | MaxAbsPartialCharge | Returns molecular charge descriptors | Topological descriptor | 0.465969334518268 |
| 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 | 10.4208333333333 |
| 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 | 0.305256805617709 |
| 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 | 1.0284 |
| PaDEL | 2D | MDEC.11 | Molecular distance edge between all primary carbons | MDE descriptor | 0.166666666666667 |
| PaDEL | 2D | MDEC.12 | Molecular distance edge between all primary and secondary carbons | MDE descriptor | 2.48111132520008 |
| PaDEL | 2D | MDEC.13 | Molecular distance edge between all primary and tertiary carbons | MDE descriptor | 0.666666666666667 |
| PaDEL | 2D | MDEC.22 | Molecular distance edge between all secondary carbons | MDE descriptor | 1.31037069710445 |
| PaDEL | 2D | MDEC.23 | Molecular distance edge between all secondary and tertiary carbons | MDE descriptor | 1.88988157484231 |
| PaDEL | 2D | MDEO.12 | Molecular distance edge between all primary and secondary oxygens | MDE descriptor | 0.5 |
| 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 | 7.72392862275449 |
| PaDEL | 2D | MIC0 | Modified information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 12.0121111882627 |
| PaDEL | 2D | MIC1 | Modified information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 21.7174676528588 |
| PaDEL | 2D | MIC2 | Modified information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 24.0013721369613 |
| PaDEL | 2D | MIC3 | Modified information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 24.3037196465613 |
| PaDEL | 2D | MIC4 | Modified information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 23.1037196465613 |
| PaDEL | 2D | MIC5 | Modified information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 18.6560652819308 |
| 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 | 0.087962962962962 |
| RDKit | 2D | MinAbsPartialCharge | Returns molecular charge descriptors | Topological descriptor | 0.305256805617709 |
| 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 | -0.087962962962962 |
| 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 | -0.465969334518268 |
| 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 | 0.424 |
| PaDEL | 2D | MLFER_BO | Overall or summation solute hydrogen bond basicity | MLFER descriptor | 0.406 |
| PaDEL | 2D | MLFER_E | Excessive molar refraction | MLFER descriptor | 0.08 |
| PaDEL | 2D | MLFER_L | Solute gas-hexadecane partition coefficient | MLFER descriptor | 3.358 |
| PaDEL | 2D | MLFER_S | Combined dipolarity/polarizability | MLFER descriptor | 0.558 |
| PaDEL | 2D | MLogP | Mannhold LogP | Mannhold LogP descriptor | 1.9 |
| RDKit | 2D | MolLogP | Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999) | Molecular property descriptor | 1.3496 |
| RDKit | 2D | MolMR | Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999) | Molecular property descriptor | 31.541 |
| RDKit | 2D | MolWt | The average molecular weight of the molecule | Molecular property descriptor | 116.16 |
| PaDEL | 3D | MOMI.R | Radius of gyration | Moment Of Inertia descriptor | 4.21599121134306 |
| PaDEL | 3D | MOMI.X | Moment of inertia along X axis | Moment Of Inertia descriptor | 691.284717643809 |
| PaDEL | 3D | MOMI.XY | X/Y | Moment Of Inertia descriptor | 1.10560605864461 |
| PaDEL | 3D | MOMI.XZ | X/Z | Moment Of Inertia descriptor | 8.44068335354475 |
| PaDEL | 3D | MOMI.Y | Moment of inertia along Y axis | Moment Of Inertia descriptor | 625.254096826561 |
| PaDEL | 3D | MOMI.YZ | Y/Z | Moment Of Inertia descriptor | 7.63444021272134 |
| PaDEL | 3D | MOMI.Z | Moment of inertia along Z axis | Moment Of Inertia descriptor | 81.8991411819159 |
| PaDEL | 2D | Mp | Mean atomic polarizabilities (scaled on carbon atom) | Constitutional descriptor | 0.587590299401197 |
| PaDEL | 2D | MPC2 | Molecular path count of order 2 | Path Count descriptor | 7 |
| PaDEL | 2D | MPC3 | Molecular path count of order 3 | Path Count descriptor | 6 |
| PaDEL | 2D | MPC4 | Molecular path count of order 4 | Path Count descriptor | 5 |
| PaDEL | 2D | MPC5 | Molecular path count of order 5 | Path Count descriptor | 2 |
| PaDEL | 2D | MPC6 | Molecular path count of order 6 | Path Count descriptor | 1 |
| PaDEL | 2D | Mpe | Mean atomic Pauling electronegativities (scaled on carbon atom) | Constitutional descriptor | 0.952549019607843 |
| Pybel | 2D | MR | molar refractivity | Molecular property descriptor | 32.241 |
| PaDEL | 2D | Mse | Mean atomic Sanderson electronegativities (scaled on carbon atom) | Constitutional descriptor | 0.999417334304443 |
| PaDEL | 2D | Mv | Mean atomic van der Waals volumes (scaled on carbon atom) | Constitutional descriptor | 0.534028251577448 |
| Pybel | 2D | MW | Molecular weight | PaDEL Weight descriptor | 116.15828 |
| PaDEL | 2D | MW | Molecular weight | PaDEL Weight descriptor | 116.083729624 |
| PaDEL | 2D | MWC10 | Molecular walk count of order 10 | WalkCount descriptor | 8.85352256068954 |
| PaDEL | 2D | MWC2 | Molecular walk count of order 2 | WalkCount descriptor | 3.36729582998647 |
| PaDEL | 2D | MWC3 | Molecular walk count of order 3 | WalkCount descriptor | 4.00733318523247 |
| PaDEL | 2D | MWC4 | Molecular walk count of order 4 | WalkCount descriptor | 4.70953020131233 |
| PaDEL | 2D | MWC5 | Molecular walk count of order 5 | WalkCount descriptor | 5.37063802812766 |
| PaDEL | 2D | MWC6 | Molecular walk count of order 6 | WalkCount descriptor | 6.08449941307517 |
| PaDEL | 2D | MWC7 | Molecular walk count of order 7 | WalkCount descriptor | 6.75110146893676 |
| PaDEL | 2D | MWC8 | Molecular walk count of order 8 | WalkCount descriptor | 7.46794233228585 |
| PaDEL | 2D | MWC9 | Molecular walk count of order 9 | WalkCount descriptor | 8.13593277200489 |
| 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 | 20 |
| PaDEL | 2D | nAtomLAC | Number of atoms in the longest aliphatic chain | Longest Aliphatic Chain descriptor | 4 |
| PaDEL | 2D | nAtomLC | Number of atoms in the largest chain | Largest Chain descriptor | 8 |
| PaDEL | 2D | nAtomP | Number of atoms in the largest pi system | Largest Pi System descriptor | 3 |
| PaDEL | 2D | nBonds | Number of bonds | PaDEL Bond Count descriptor | 7 |
| PaDEL | 2D | nBonds2 | Total number of bonds (including bonds to hydrogens) | PaDEL Bond Count descriptor | 19 |
| PaDEL | 2D | nBondsD | Number of double bonds | PaDEL Bond Count descriptor | 1 |
| PaDEL | 2D | nBondsD2 | Total number of double bonds | PaDEL Bond Count descriptor | 1 |
| 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 | 1 |
| PaDEL | 2D | nBondsS | Number of single bonds (including bonds with hydrogen) | PaDEL Bond Count descriptor | 18 |
| PaDEL | 2D | nBondsS2 | Total number of single bonds | PaDEL Bond Count descriptor | 18 |
| PaDEL | 2D | nBondsS3 | Total number of single bonds | PaDEL Bond Count descriptor | 6 |
| PaDEL | 2D | nC | Number of carbon atoms | Atom Count descriptor | 6 |
| PaDEL | 2D | ndCH2 | Count of atom-type E-State: =CH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nddC | Count of atom-type E-State: =C= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nddsAs | Count of atom-type E-State: -=As= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nddsN | Count of atom-type E-State: -N<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nddsP | Count of atom-type E-State: -=P= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nddssS | Count of atom-type E-State: >S== | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nddssSe | Count of atom-type E-State: -=Se=- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndNH | Count of atom-type E-State: =NH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndO | Count of atom-type E-State: =O | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndS | Count of atom-type E-State: =S | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndsCH | Count of atom-type E-State: =CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndSe | Count of atom-type E-State: =Se | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndsN | Count of atom-type E-State: =N- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndssC | Count of atom-type E-State: =C< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndssS | Count of atom-type E-State: >S= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndsssAs | Count of atom-type E-State: ->As= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndssSe | Count of atom-type E-State: >Se= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ndsssP | Count of atom-type E-State: ->P= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nH | Number of hydrogen atoms | Atom Count descriptor | 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 | 2 |
| PaDEL | 2D | nHBAcc_Lipinski | Number of hydrogen bond acceptors | PaDEL HBond Acceptor Count descriptor | 2 |
| PaDEL | 2D | nHBAcc2 | Number of hydrogen bond acceptors | PaDEL HBond Acceptor Count descriptor | 2 |
| PaDEL | 2D | nHBAcc3 | Number of hydrogen bond acceptors | PaDEL HBond Acceptor Count descriptor | 2 |
| 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 | 8 |
| 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 | 2 |
| RDKit | 1D | NOCount | Number of Nitrogens and Oxygens | Constitutional descriptor | 2 |
| RDKit | 3D | NPR1 | Normalized principal moments ratio 1 | Geometrical descriptor | 0.108455271956006 |
| RDKit | 3D | NPR2 | Normalized principal moments ratio 2 | Geometrical descriptor | 0.891571675926655 |
| PaDEL | 2D | nRotB | Number of rotatable bonds, excluding terminal bonds | PaDEL Rotatable Bonds Count descriptor | 4 |
| PaDEL | 2D | nRotBt | Number of rotatable bonds, including terminal bonds | PaDEL Rotatable Bonds Count descriptor | 6 |
| 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 | ntCH | Count of atom-type E-State: #CH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ntN | Count of atom-type E-State: #N | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ntsC | Count of atom-type E-State: #C- | Electrotopological State Atom Type descriptor | NA |
| RDKit | 1D | NumHAcceptors | Number of Hydrogen Bond Acceptors | Constitutional descriptor | 2 |
| RDKit | 1D | NumHeteroatoms | Number of Heteroatoms | Constitutional descriptor | 2 |
| RDKit | 1D | NumRotatableBonds | Number of Rotatable Bonds | Constitutional descriptor | 3 |
| RDKit | 1D | NumValenceElectrons | The number of valence electrons the molecule has | Constitutional descriptor | 48 |
| 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 | 0.864277065769323 |
| PaDEL | 3D | P1i | 1st component shape directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.864709989358981 |
| PaDEL | 3D | P1m | 1st component shape directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.876168282958321 |
| PaDEL | 3D | P1p | 1st component shape directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.890742968332709 |
| PaDEL | 3D | P1s | 1st component shape directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.863422028520333 |
| PaDEL | 3D | P1u | 1st component shape directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.868577132335829 |
| PaDEL | 3D | P1v | 1st component shape directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.890147845664295 |
| PaDEL | 3D | P2e | 2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.094314292904694 |
| PaDEL | 3D | P2i | 2nd component shape directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.091233089545395 |
| PaDEL | 3D | P2m | 2nd component shape directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.112625655345259 |
| PaDEL | 3D | P2p | 2nd component shape directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.077479602354419 |
| PaDEL | 3D | P2s | 2nd component shape directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.09517069557292 |
| PaDEL | 3D | P2u | 2nd component shape directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.089020467663613 |
| PaDEL | 3D | P2v | 2nd component shape directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.083874872454437 |
| RDKit | 3D | PBF | Plane of Best Fit | Geometrical descriptor | 0.005948407033373 |
| RDKit | 2D | PEOE_VSA1 | MOE Charge VSA Descriptor 1 | MOE-type descriptor | 4.73686295380005 |
| RDKit | 2D | PEOE_VSA14 | MOE Charge VSA Descriptor 14 | MOE-type descriptor | 5.96930528795185 |
| RDKit | 2D | PEOE_VSA2 | MOE Charge VSA Descriptor 2 | MOE-type descriptor | 4.79453718407182 |
| RDKit | 2D | PEOE_VSA6 | MOE Charge VSA Descriptor 6 | MOE-type descriptor | 6.92373719969062 |
| RDKit | 2D | PEOE_VSA7 | MOE Charge VSA Descriptor 7 | MOE-type descriptor | 13.3445588226166 |
| RDKit | 2D | PEOE_VSA8 | MOE Charge VSA Descriptor 8 | MOE-type descriptor | 6.42082162292601 |
| RDKit | 2D | PEOE_VSA9 | MOE Charge VSA Descriptor 9 | MOE-type descriptor | 6.60688196451292 |
| PaDEL | 2D | PetitjeanNumber | Petitjean number | Petitjean Number descriptor | 0.5 |
| PaDEL | 2D | piPC1 | Conventional bond order ID number of order 1 | Path Count descriptor | 2.19722457733622 |
| PaDEL | 2D | piPC2 | Conventional bond order ID number of order 2 | Path Count descriptor | 2.30258509299405 |
| PaDEL | 2D | piPC3 | Conventional bond order ID number of order 3 | Path Count descriptor | 2.19722457733622 |
| PaDEL | 2D | piPC4 | Conventional bond order ID number of order 4 | Path Count descriptor | 2.07944154167984 |
| PaDEL | 2D | piPC5 | Conventional bond order ID number of order 5 | Path Count descriptor | 1.09861228866811 |
| PaDEL | 2D | piPC6 | Conventional bond order ID number of order 6 | Path Count descriptor | 0.693147180559945 |
| RDKit | 3D | PMI1 | First Principal moment of Inertia | Geometrical descriptor | 60.3404919930271 |
| RDKit | 3D | PMI2 | Second Principal moment of Inertia | Geometrical descriptor | 496.03742263709 |
| RDKit | 3D | PMI3 | Third Principal moment of Inertia | Geometrical descriptor | 556.362921827383 |
| PaDEL | 3D | PNSA.1 | Partial negative surface area -- sum of surface area on negative parts of molecule | CPSA descriptor | 91.5090716682343 |
| PaDEL | 3D | PNSA.2 | Partial negative surface area * total negative charge on the molecule | CPSA descriptor | -67.1989882533525 |
| PaDEL | 3D | PNSA.3 | Charge weighted partial negative surface area | CPSA descriptor | -16.4330176446063 |
| PaDEL | 3D | PPSA.1 | Partial positive surface area -- sum of surface area on positive parts of molecule | CPSA descriptor | 391.934136612498 |
| PaDEL | 3D | PPSA.2 | Partial positive surface area * total positive charge on the molecule | CPSA descriptor | 287.813841427633 |
| PaDEL | 3D | PPSA.3 | Charge weighted partial positive surface area | CPSA descriptor | 21.0612581625342 |
| RDKit | 2D | qed | Quantitative estimation of drug-likeness | Topological descriptor | 0.5200986676423 |
| 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 | 1.19444444444444 |
| RDKit | 3D | RadiusOfGyration | Radius of gyration | Geometrical descriptor | 2.31223386618253 |
| PaDEL | 3D | RDF100e | Radial distribution function - 100 / weighted by relative Sanderson electronegativities | RDF descriptor | 4.23796104082987E-34 |
| PaDEL | 3D | RDF100i | Radial distribution function - 100 / weighted by relative first ionization potential | RDF descriptor | 6.93691669683537E-34 |
| PaDEL | 3D | RDF100m | Radial distribution function - 100 / weighted by relative mass | RDF descriptor | 3.3500459321661E-36 |
| PaDEL | 3D | RDF100p | Radial distribution function - 100 / weighted by relative polarizabilities | RDF descriptor | 7.58293185182059E-35 |
| PaDEL | 3D | RDF100s | Radial distribution function - 100 / weighted by relative I-state | RDF descriptor | 1.65665991049685E-34 |
| PaDEL | 3D | RDF100u | Radial distribution function - 100 / unweighted | RDF descriptor | 4.75650580783856E-34 |
| PaDEL | 3D | RDF100v | Radial distribution function - 100 / weighted by relative van der Waals volumes | RDF descriptor | 3.4910061512161E-35 |
| PaDEL | 3D | RDF105e | Radial distribution function - 105 / weighted by relative Sanderson electronegativities | RDF descriptor | 5.34421480961794E-83 |
| PaDEL | 3D | RDF105i | Radial distribution function - 105 / weighted by relative first ionization potential | RDF descriptor | 8.74769083225317E-83 |
| PaDEL | 3D | RDF105m | Radial distribution function - 105 / weighted by relative mass | RDF descriptor | 4.22452328161955E-85 |
| PaDEL | 3D | RDF105p | Radial distribution function - 105 / weighted by relative polarizabilities | RDF descriptor | 9.56233818867001E-84 |
| PaDEL | 3D | RDF105s | Radial distribution function - 105 / weighted by relative I-state | RDF descriptor | 2.089105195371E-83 |
| PaDEL | 3D | RDF105u | Radial distribution function - 105 / unweighted | RDF descriptor | 5.99811761726505E-83 |
| PaDEL | 3D | RDF105v | Radial distribution function - 105 / weighted by relative van der Waals volumes | RDF descriptor | 4.40227897190463E-84 |
| PaDEL | 3D | RDF10e | Radial distribution function - 010 / weighted by relative Sanderson electronegativities | RDF descriptor | 4.57612417009887 |
| PaDEL | 3D | RDF10i | Radial distribution function - 010 / weighted by relative first ionization potential | RDF descriptor | 5.85129905535304 |
| PaDEL | 3D | RDF10m | Radial distribution function - 010 / weighted by relative mass | RDF descriptor | 0.415162319713185 |
| PaDEL | 3D | RDF10p | Radial distribution function - 010 / weighted by relative polarizabilities | RDF descriptor | 1.9351340734386 |
| PaDEL | 3D | RDF10s | Radial distribution function - 010 / weighted by relative I-state | RDF descriptor | 2.98288480499589 |
| PaDEL | 3D | RDF10u | Radial distribution function - 010 / unweighted | RDF descriptor | 4.84520533925122 |
| PaDEL | 3D | RDF10v | Radial distribution function - 010 / weighted by relative van der Waals volumes | RDF descriptor | 1.31566993113479 |
| PaDEL | 3D | RDF110e | Radial distribution function - 110 / weighted by relative Sanderson electronegativities | RDF descriptor | 1.29983060166447E-153 |
| PaDEL | 3D | RDF110i | Radial distribution function - 110 / weighted by relative first ionization potential | RDF descriptor | 2.12763083871535E-153 |
| PaDEL | 3D | RDF110m | Radial distribution function - 110 / weighted by relative mass | RDF descriptor | 1.02749699151515E-155 |
| PaDEL | 3D | RDF110p | Radial distribution function - 110 / weighted by relative polarizabilities | RDF descriptor | 2.32577099609263E-154 |
| PaDEL | 3D | RDF110s | Radial distribution function - 110 / weighted by relative I-state | RDF descriptor | 5.08116338840355E-154 |
| PaDEL | 3D | RDF110u | Radial distribution function - 110 / unweighted | RDF descriptor | 1.45887414878469E-153 |
| PaDEL | 3D | RDF110v | Radial distribution function - 110 / weighted by relative van der Waals volumes | RDF descriptor | 1.07073108559323E-154 |
| PaDEL | 3D | RDF115e | Radial distribution function - 115 / weighted by relative Sanderson electronegativities | RDF descriptor | 6.09769240994089E-246 |
| PaDEL | 3D | RDF115i | Radial distribution function - 115 / weighted by relative first ionization potential | RDF descriptor | 9.98102244998512E-246 |
| PaDEL | 3D | RDF115m | Radial distribution function - 115 / weighted by relative mass | RDF descriptor | 4.82013625342872E-248 |
| PaDEL | 3D | RDF115p | Radial distribution function - 115 / weighted by relative polarizabilities | RDF descriptor | 1.0910526442426E-246 |
| PaDEL | 3D | RDF115s | Radial distribution function - 115 / weighted by relative I-state | RDF descriptor | 2.38364686809671E-246 |
| PaDEL | 3D | RDF115u | Radial distribution function - 115 / unweighted | RDF descriptor | 6.84378857730544E-246 |
| PaDEL | 3D | RDF115v | Radial distribution function - 115 / weighted by relative van der Waals volumes | RDF descriptor | 5.02295361053129E-247 |
| PaDEL | 3D | RDF15e | Radial distribution function - 015 / weighted by relative Sanderson electronegativities | RDF descriptor | 4.91824470643496 |
| PaDEL | 3D | RDF15i | Radial distribution function - 015 / weighted by relative first ionization potential | RDF descriptor | 4.8253143934313 |
| PaDEL | 3D | RDF15m | Radial distribution function - 015 / weighted by relative mass | RDF descriptor | 4.91450683933377 |
| PaDEL | 3D | RDF15p | Radial distribution function - 015 / weighted by relative polarizabilities | RDF descriptor | 4.24091224390344 |
| PaDEL | 3D | RDF15s | Radial distribution function - 015 / weighted by relative I-state | RDF descriptor | 5.10274898527529 |
| PaDEL | 3D | RDF15u | Radial distribution function - 015 / unweighted | RDF descriptor | 4.65702854923484 |
| PaDEL | 3D | RDF15v | Radial distribution function - 015 / weighted by relative van der Waals volumes | RDF descriptor | 4.42616155503468 |
| PaDEL | 3D | RDF20e | Radial distribution function - 020 / weighted by relative Sanderson electronegativities | RDF descriptor | 3.05569855817519 |
| PaDEL | 3D | RDF20i | Radial distribution function - 020 / weighted by relative first ionization potential | RDF descriptor | 3.75492824820032 |
| PaDEL | 3D | RDF20m | Radial distribution function - 020 / weighted by relative mass | RDF descriptor | 0.267599363250562 |
| PaDEL | 3D | RDF20p | Radial distribution function - 020 / weighted by relative polarizabilities | RDF descriptor | 0.876740439868519 |
| PaDEL | 3D | RDF20s | Radial distribution function - 020 / weighted by relative I-state | RDF descriptor | 2.40653543596834 |
| PaDEL | 3D | RDF20u | Radial distribution function - 020 / unweighted | RDF descriptor | 2.8484532535533 |
| PaDEL | 3D | RDF20v | Radial distribution function - 020 / weighted by relative van der Waals volumes | RDF descriptor | 0.668164188932715 |
| PaDEL | 3D | RDF25e | Radial distribution function - 025 / weighted by relative Sanderson electronegativities | RDF descriptor | 15.3442682860525 |
| PaDEL | 3D | RDF25i | Radial distribution function - 025 / weighted by relative first ionization potential | RDF descriptor | 21.8072497561309 |
| PaDEL | 3D | RDF25m | Radial distribution function - 025 / weighted by relative mass | RDF descriptor | 3.82978282241613 |
| PaDEL | 3D | RDF25p | Radial distribution function - 025 / weighted by relative polarizabilities | RDF descriptor | 4.74008164378289 |
| PaDEL | 3D | RDF25s | Radial distribution function - 025 / weighted by relative I-state | RDF descriptor | 11.2747702384307 |
| PaDEL | 3D | RDF25u | Radial distribution function - 025 / unweighted | RDF descriptor | 15.8373397646363 |
| PaDEL | 3D | RDF25v | Radial distribution function - 025 / weighted by relative van der Waals volumes | RDF descriptor | 4.0220087515595 |
| PaDEL | 3D | RDF30e | Radial distribution function - 030 / weighted by relative Sanderson electronegativities | RDF descriptor | 4.62660156322471 |
| PaDEL | 3D | RDF30i | Radial distribution function - 030 / weighted by relative first ionization potential | RDF descriptor | 7.19950790467345 |
| PaDEL | 3D | RDF30m | Radial distribution function - 030 / weighted by relative mass | RDF descriptor | 0.146826460424718 |
| PaDEL | 3D | RDF30p | Radial distribution function - 030 / weighted by relative polarizabilities | RDF descriptor | 0.826287545562851 |
| PaDEL | 3D | RDF30s | Radial distribution function - 030 / weighted by relative I-state | RDF descriptor | 3.00210730390281 |
| PaDEL | 3D | RDF30u | Radial distribution function - 030 / unweighted | RDF descriptor | 4.94766842995659 |
| PaDEL | 3D | RDF30v | Radial distribution function - 030 / weighted by relative van der Waals volumes | RDF descriptor | 0.460096087680356 |
| PaDEL | 3D | RDF35e | Radial distribution function - 035 / weighted by relative Sanderson electronegativities | RDF descriptor | 1.15335614407147 |
| PaDEL | 3D | RDF35i | Radial distribution function - 035 / weighted by relative first ionization potential | RDF descriptor | 1.41768621156829 |
| PaDEL | 3D | RDF35m | Radial distribution function - 035 / weighted by relative mass | RDF descriptor | 0.22791023329632 |
| PaDEL | 3D | RDF35p | Radial distribution function - 035 / weighted by relative polarizabilities | RDF descriptor | 0.510842484857833 |
| PaDEL | 3D | RDF35s | Radial distribution function - 035 / weighted by relative I-state | RDF descriptor | 0.774777303536021 |
| PaDEL | 3D | RDF35u | Radial distribution function - 035 / unweighted | RDF descriptor | 1.16738152001538 |
| PaDEL | 3D | RDF35v | Radial distribution function - 035 / weighted by relative van der Waals volumes | RDF descriptor | 0.398075178611552 |
| PaDEL | 3D | RDF40e | Radial distribution function - 040 / weighted by relative Sanderson electronegativities | RDF descriptor | 7.29692286484235 |
| PaDEL | 3D | RDF40i | Radial distribution function - 040 / weighted by relative first ionization potential | RDF descriptor | 9.0369257244616 |
| PaDEL | 3D | RDF40m | Radial distribution function - 040 / weighted by relative mass | RDF descriptor | 0.810253889171113 |
| PaDEL | 3D | RDF40p | Radial distribution function - 040 / weighted by relative polarizabilities | RDF descriptor | 2.47845584094531 |
| PaDEL | 3D | RDF40s | Radial distribution function - 040 / weighted by relative I-state | RDF descriptor | 5.3125341882135 |
| PaDEL | 3D | RDF40u | Radial distribution function - 040 / unweighted | RDF descriptor | 7.0671638123548 |
| PaDEL | 3D | RDF40v | Radial distribution function - 040 / weighted by relative van der Waals volumes | RDF descriptor | 1.86257834710458 |
| PaDEL | 3D | RDF45e | Radial distribution function - 045 / weighted by relative Sanderson electronegativities | RDF descriptor | 3.5147062504348 |
| PaDEL | 3D | RDF45i | Radial distribution function - 045 / weighted by relative first ionization potential | RDF descriptor | 5.13676267475411 |
| PaDEL | 3D | RDF45m | Radial distribution function - 045 / weighted by relative mass | RDF descriptor | 0.218132012995491 |
| PaDEL | 3D | RDF45p | Radial distribution function - 045 / weighted by relative polarizabilities | RDF descriptor | 0.877881419731685 |
| PaDEL | 3D | RDF45s | Radial distribution function - 045 / weighted by relative I-state | RDF descriptor | 2.50168418406945 |
| PaDEL | 3D | RDF45u | Radial distribution function - 045 / unweighted | RDF descriptor | 3.71355673415416 |
| PaDEL | 3D | RDF45v | Radial distribution function - 045 / weighted by relative van der Waals volumes | RDF descriptor | 0.561443029060336 |
| PaDEL | 3D | RDF50e | Radial distribution function - 050 / weighted by relative Sanderson electronegativities | RDF descriptor | 9.563783047938 |
| PaDEL | 3D | RDF50i | Radial distribution function - 050 / weighted by relative first ionization potential | RDF descriptor | 12.8515939990692 |
| PaDEL | 3D | RDF50m | Radial distribution function - 050 / weighted by relative mass | RDF descriptor | 1.00222644783952 |
| PaDEL | 3D | RDF50p | Radial distribution function - 050 / weighted by relative polarizabilities | RDF descriptor | 2.59517835242093 |
| PaDEL | 3D | RDF50s | Radial distribution function - 050 / weighted by relative I-state | RDF descriptor | 6.99479839464297 |
| PaDEL | 3D | RDF50u | Radial distribution function - 050 / unweighted | RDF descriptor | 9.45196076877242 |
| PaDEL | 3D | RDF50v | Radial distribution function - 050 / weighted by relative van der Waals volumes | RDF descriptor | 1.93021142889804 |
| PaDEL | 3D | RDF55e | Radial distribution function - 055 / weighted by relative Sanderson electronegativities | RDF descriptor | 0.041565073467635 |
| PaDEL | 3D | RDF55i | Radial distribution function - 055 / weighted by relative first ionization potential | RDF descriptor | 0.061174815720293 |
| PaDEL | 3D | RDF55m | Radial distribution function - 055 / weighted by relative mass | RDF descriptor | 0.001874278147311 |
| PaDEL | 3D | RDF55p | Radial distribution function - 055 / weighted by relative polarizabilities | RDF descriptor | 0.012001035799996 |
| PaDEL | 3D | RDF55s | Radial distribution function - 055 / weighted by relative I-state | RDF descriptor | 0.019494327107964 |
| PaDEL | 3D | RDF55u | Radial distribution function - 055 / unweighted | RDF descriptor | 0.045358869328149 |
| PaDEL | 3D | RDF55v | Radial distribution function - 055 / weighted by relative van der Waals volumes | RDF descriptor | 0.007282761218616 |
| PaDEL | 3D | RDF60e | Radial distribution function - 060 / weighted by relative Sanderson electronegativities | RDF descriptor | 0.486849972628619 |
| PaDEL | 3D | RDF60i | Radial distribution function - 060 / weighted by relative first ionization potential | RDF descriptor | 0.510001490520507 |
| PaDEL | 3D | RDF60m | Radial distribution function - 060 / weighted by relative mass | RDF descriptor | 0.439469744827039 |
| PaDEL | 3D | RDF60p | Radial distribution function - 060 / weighted by relative polarizabilities | RDF descriptor | 0.447429340805682 |
| PaDEL | 3D | RDF60s | Radial distribution function - 060 / weighted by relative I-state | RDF descriptor | 0.48497534122922 |
| PaDEL | 3D | RDF60u | Radial distribution function - 060 / unweighted | RDF descriptor | 0.488257499686115 |
| PaDEL | 3D | RDF60v | Radial distribution function - 060 / weighted by relative van der Waals volumes | RDF descriptor | 0.443726184310809 |
| PaDEL | 3D | RDF65e | Radial distribution function - 065 / weighted by relative Sanderson electronegativities | RDF descriptor | 3.84858621801675 |
| PaDEL | 3D | RDF65i | Radial distribution function - 065 / weighted by relative first ionization potential | RDF descriptor | 5.78522079256218 |
| PaDEL | 3D | RDF65m | Radial distribution function - 065 / weighted by relative mass | RDF descriptor | 0.146996135886183 |
| PaDEL | 3D | RDF65p | Radial distribution function - 065 / weighted by relative polarizabilities | RDF descriptor | 1.03982505382882 |
| PaDEL | 3D | RDF65s | Radial distribution function - 065 / weighted by relative I-state | RDF descriptor | 1.93678514688139 |
| PaDEL | 3D | RDF65u | Radial distribution function - 065 / unweighted | RDF descriptor | 4.22891820685976 |
| PaDEL | 3D | RDF65v | Radial distribution function - 065 / weighted by relative van der Waals volumes | RDF descriptor | 0.611487064440286 |
| PaDEL | 3D | RDF70e | Radial distribution function - 070 / weighted by relative Sanderson electronegativities | RDF descriptor | 2.0453130544155 |
| PaDEL | 3D | RDF70i | Radial distribution function - 070 / weighted by relative first ionization potential | RDF descriptor | 2.69224464381669 |
| PaDEL | 3D | RDF70m | Radial distribution function - 070 / weighted by relative mass | RDF descriptor | 0.167840291762276 |
| PaDEL | 3D | RDF70p | Radial distribution function - 070 / weighted by relative polarizabilities | RDF descriptor | 0.815040193821084 |
| PaDEL | 3D | RDF70s | Radial distribution function - 070 / weighted by relative I-state | RDF descriptor | 1.10059309895526 |
| PaDEL | 3D | RDF70u | Radial distribution function - 070 / unweighted | RDF descriptor | 2.18008626445778 |
| PaDEL | 3D | RDF70v | Radial distribution function - 070 / weighted by relative van der Waals volumes | RDF descriptor | 0.545835171293188 |
| PaDEL | 3D | RDF75e | Radial distribution function - 075 / weighted by relative Sanderson electronegativities | RDF descriptor | 0.802532516857585 |
| PaDEL | 3D | RDF75i | Radial distribution function - 075 / weighted by relative first ionization potential | RDF descriptor | 1.27952837287188 |
| PaDEL | 3D | RDF75m | Radial distribution function - 075 / weighted by relative mass | RDF descriptor | 0.014906537127916 |
| PaDEL | 3D | RDF75p | Radial distribution function - 075 / weighted by relative polarizabilities | RDF descriptor | 0.167259406717033 |
| PaDEL | 3D | RDF75s | Radial distribution function - 075 / weighted by relative I-state | RDF descriptor | 0.347203506231522 |
| PaDEL | 3D | RDF75u | Radial distribution function - 075 / unweighted | RDF descriptor | 0.894713654774426 |
| PaDEL | 3D | RDF75v | Radial distribution function - 075 / weighted by relative van der Waals volumes | RDF descriptor | 0.08617407138417 |
| PaDEL | 3D | RDF80e | Radial distribution function - 080 / weighted by relative Sanderson electronegativities | RDF descriptor | 0.046894716122805 |
| PaDEL | 3D | RDF80i | Radial distribution function - 080 / weighted by relative first ionization potential | RDF descriptor | 0.061256463250403 |
| PaDEL | 3D | RDF80m | Radial distribution function - 080 / weighted by relative mass | RDF descriptor | 0.003883935909546 |
| PaDEL | 3D | RDF80p | Radial distribution function - 080 / weighted by relative polarizabilities | RDF descriptor | 0.018976412088788 |
| PaDEL | 3D | RDF80s | Radial distribution function - 080 / weighted by relative I-state | RDF descriptor | 0.033384105170622 |
| PaDEL | 3D | RDF80u | Radial distribution function - 080 / unweighted | RDF descriptor | 0.049902695267761 |
| PaDEL | 3D | RDF80v | Radial distribution function - 080 / weighted by relative van der Waals volumes | RDF descriptor | 0.012738166771557 |
| PaDEL | 3D | RDF85e | Radial distribution function - 085 / weighted by relative Sanderson electronegativities | RDF descriptor | 0.115042372096789 |
| PaDEL | 3D | RDF85i | Radial distribution function - 085 / weighted by relative first ionization potential | RDF descriptor | 0.188186406827928 |
| PaDEL | 3D | RDF85m | Radial distribution function - 085 / weighted by relative mass | RDF descriptor | 0.000936807755843 |
| PaDEL | 3D | RDF85p | Radial distribution function - 085 / weighted by relative polarizabilities | RDF descriptor | 0.020666993039903 |
| PaDEL | 3D | RDF85s | Radial distribution function - 085 / weighted by relative I-state | RDF descriptor | 0.045088633142951 |
| PaDEL | 3D | RDF85u | Radial distribution function - 085 / unweighted | RDF descriptor | 0.129097324743913 |
| PaDEL | 3D | RDF85v | Radial distribution function - 085 / weighted by relative van der Waals volumes | RDF descriptor | 0.009545832387558 |
| PaDEL | 3D | RDF90e | Radial distribution function - 090 / weighted by relative Sanderson electronegativities | RDF descriptor | 0.191218885233091 |
| PaDEL | 3D | RDF90i | Radial distribution function - 090 / weighted by relative first ionization potential | RDF descriptor | 0.312997091040725 |
| PaDEL | 3D | RDF90m | Radial distribution function - 090 / weighted by relative mass | RDF descriptor | 0.001511557190962 |
| PaDEL | 3D | RDF90p | Radial distribution function - 090 / weighted by relative polarizabilities | RDF descriptor | 0.034214561236733 |
| PaDEL | 3D | RDF90s | Radial distribution function - 090 / weighted by relative I-state | RDF descriptor | 0.074749309454135 |
| PaDEL | 3D | RDF90u | Radial distribution function - 090 / unweighted | RDF descriptor | 0.214615879999102 |
| PaDEL | 3D | RDF90v | Radial distribution function - 090 / weighted by relative van der Waals volumes | RDF descriptor | 0.015751591346547 |
| PaDEL | 3D | RDF95e | Radial distribution function - 095 / weighted by relative Sanderson electronegativities | RDF descriptor | 6.48195361031208E-07 |
| PaDEL | 3D | RDF95i | Radial distribution function - 095 / weighted by relative first ionization potential | RDF descriptor | 1.06100013176811E-06 |
| PaDEL | 3D | RDF95m | Radial distribution function - 095 / weighted by relative mass | RDF descriptor | 5.12388908616847E-09 |
| PaDEL | 3D | RDF95p | Radial distribution function - 095 / weighted by relative polarizabilities | RDF descriptor | 1.15980803079856E-07 |
| PaDEL | 3D | RDF95s | Radial distribution function - 095 / weighted by relative I-state | RDF descriptor | 2.53385828336958E-07 |
| PaDEL | 3D | RDF95u | Radial distribution function - 095 / unweighted | RDF descriptor | 7.2750668768659E-07 |
| PaDEL | 3D | RDF95v | Radial distribution function - 095 / weighted by relative van der Waals volumes | RDF descriptor | 5.33948748171261E-08 |
| PaDEL | 3D | RHSA | THSA / total molecular surface area | CPSA descriptor | 0.818455031239981 |
| PaDEL | 3D | RNCG | Relative negative charge -- most negative charge / total negative charge | CPSA descriptor | 0.430170978737581 |
| PaDEL | 3D | RNCS | Relative negative charge surface area -- most negative surface area * RNCG | CPSA descriptor | 5.85587335698451 |
| PaDEL | 2D | RotBFrac | Fraction of rotatable bonds, excluding terminal bonds | PaDEL Rotatable Bonds Count descriptor | 0.571428571428571 |
| PaDEL | 2D | RotBtFrac | Fraction of rotatable bonds, including terminal bonds | PaDEL Rotatable Bonds Count descriptor | 0.857142857142857 |
| PaDEL | 3D | RPCG | Relative positive charge -- most positive charge / total positive charge | CPSA descriptor | 0.356006590857596 |
| PaDEL | 3D | RPCS | Relative positive charge surface area -- most positive surface area * RPCG | CPSA descriptor | 12.864120344895 |
| PaDEL | 3D | RPSA | TPSA / total molecular surface area | CPSA descriptor | 0.181544968760019 |
| 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 | 19.36 |
| Pybel | 1D | sbonds | Number of single bonds | Constitutional descriptor | 18 |
| 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 | 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 | 154.47857245509 |
| PaDEL | 2D | SIC0 | Structural information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 0.299741646736509 |
| PaDEL | 2D | SIC1 | Structural information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 0.479172848087062 |
| PaDEL | 2D | SIC2 | Structural information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 0.751155334701519 |
| PaDEL | 2D | SIC3 | Structural information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 0.820568798649447 |
| PaDEL | 2D | SIC4 | Structural information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 0.797430977333471 |
| PaDEL | 2D | SIC5 | Structural information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 0.669284287316182 |
| RDKit | 2D | SlogP_VSA2 | MOE logP VSA Descriptor 2 | MOE-type descriptor | 12.5761872524648 |
| RDKit | 2D | SlogP_VSA3 | MOE logP VSA Descriptor 3 | MOE-type descriptor | 9.53140013787187 |
| RDKit | 2D | SlogP_VSA5 | MOE logP VSA Descriptor 5 | MOE-type descriptor | 26.6891176452333 |
| 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 | 9.53140013787187 |
| RDKit | 2D | SMR_VSA10 | MOE MR VSA Descriptor 10 | MOE-type descriptor | 5.96930528795185 |
| RDKit | 2D | SMR_VSA5 | MOE MR VSA Descriptor 5 | MOE-type descriptor | 26.6891176452333 |
| RDKit | 2D | SMR_VSA6 | MOE MR VSA Descriptor 6 | MOE-type descriptor | 6.60688196451292 |
| PaDEL | 2D | Sp | Sum of atomic polarizabilities (scaled on carbon atom) | Constitutional descriptor | 11.7518059880239 |
| 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 | 39.0840461001628 |
| PaDEL | 2D | SpAD_Dt | Spectral absolute deviation from detour matrix | Detour Matrix descriptor | 39.0840461001628 |
| 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 | 29.639857729126 |
| PaDEL | 2D | SpDiam_Dt | Spectral diameter from detour matrix | Detour Matrix descriptor | 29.639857729126 |
| 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 | 19.0509803921569 |
| RDKit | 3D | SpherocityIndex | Molecular spherocity Index | Geometrical descriptor | 4.08625650972768E-05 |
| PaDEL | 2D | SpMAD_D | Spectral mean absolute deviation from topological distance matrix | Topological Distance Matrix descriptor | 4.88550576252035 |
| PaDEL | 2D | SpMAD_Dt | Spectral mean absolute deviation from detour matrix | Detour Matrix descriptor | 4.88550576252035 |
| 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 | 19.5420230500814 |
| PaDEL | 2D | SpMax_Dt | Leading eigenvalue from detour matrix | Detour Matrix descriptor | 19.5420230500814 |
| 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 | 7.65681009148038 |
| PaDEL | 2D | SRW2 | Self-returning walk count of order 2 | WalkCount descriptor | 2.70805020110221 |
| PaDEL | 2D | SRW4 | Self-returning walk count of order 4 | WalkCount descriptor | 3.76120011569356 |
| PaDEL | 2D | SRW6 | Self-returning walk count of order 6 | WalkCount descriptor | 4.99043258677874 |
| PaDEL | 2D | SRW8 | Self-returning walk count of order 8 | WalkCount descriptor | 6.30444880242198 |
| 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 | 19.9883466860889 |
| 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 | 10.680565031549 |
| 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 | 9.45705601603479 |
| PaDEL | 3D | TDB1i | 3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation 3D descriptor | 178.899189433474 |
| PaDEL | 3D | TDB1m | 3D topological distance based autocorrelation - lag 1 / weighted by mass | Auto correlation 3D descriptor | 95.1467821652128 |
| PaDEL | 3D | TDB1p | 3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation 3D descriptor | 1.94505168739853 |
| PaDEL | 3D | TDB1r | 3D topological distance based autocorrelation - lag 1 / weighted by covalent radius | Auto correlation 3D descriptor | 0.447372732242251 |
| PaDEL | 3D | TDB1s | 3D topological distance based autocorrelation - lag 1 / weighted by I-state | Auto correlation 3D descriptor | 3.63529535850136 |
| PaDEL | 3D | TDB1u | 3D topological distance based autocorrelation - lag 1 / unweighted | Auto correlation 3D descriptor | 1.2229850097501 |
| PaDEL | 3D | TDB1v | 3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 278.786874667444 |
| PaDEL | 3D | TDB2e | 3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 16.1887204151389 |
| PaDEL | 3D | TDB2i | 3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation 3D descriptor | 337.165174846195 |
| PaDEL | 3D | TDB2m | 3D topological distance based autocorrelation - lag 2 / weighted by mass | Auto correlation 3D descriptor | 104.03734467429 |
| PaDEL | 3D | TDB2p | 3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation 3D descriptor | 2.33606320024757 |
| PaDEL | 3D | TDB2r | 3D topological distance based autocorrelation - lag 2 / weighted by covalent radius | Auto correlation 3D descriptor | 0.567841930531058 |
| PaDEL | 3D | TDB2s | 3D topological distance based autocorrelation - lag 2 / weighted by I-state | Auto correlation 3D descriptor | 6.41430579139823 |
| PaDEL | 3D | TDB2u | 3D topological distance based autocorrelation - lag 2 / unweighted | Auto correlation 3D descriptor | 2.10167693223595 |
| PaDEL | 3D | TDB2v | 3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 311.651426048208 |
| PaDEL | 3D | TDB3e | 3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 22.0733033053054 |
| PaDEL | 3D | TDB3i | 3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation 3D descriptor | 485.482052614228 |
| PaDEL | 3D | TDB3m | 3D topological distance based autocorrelation - lag 3 / weighted by mass | Auto correlation 3D descriptor | 107.011049918024 |
| PaDEL | 3D | TDB3p | 3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation 3D descriptor | 2.68044014853177 |
| PaDEL | 3D | TDB3r | 3D topological distance based autocorrelation - lag 3 / weighted by covalent radius | Auto correlation 3D descriptor | 0.667593502198283 |
| PaDEL | 3D | TDB3s | 3D topological distance based autocorrelation - lag 3 / weighted by I-state | Auto correlation 3D descriptor | 7.60161483252894 |
| PaDEL | 3D | TDB3u | 3D topological distance based autocorrelation - lag 3 / unweighted | Auto correlation 3D descriptor | 2.87358321004371 |
| PaDEL | 3D | TDB3v | 3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 353.787597579339 |
| PaDEL | 3D | TDB4e | 3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 29.9076185561211 |
| PaDEL | 3D | TDB4i | 3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation 3D descriptor | 615.07553771125 |
| PaDEL | 3D | TDB4m | 3D topological distance based autocorrelation - lag 4 / weighted by mass | Auto correlation 3D descriptor | 177.21192637147 |
| PaDEL | 3D | TDB4p | 3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation 3D descriptor | 4.04858235644115 |
| PaDEL | 3D | TDB4r | 3D topological distance based autocorrelation - lag 4 / weighted by covalent radius | Auto correlation 3D descriptor | 1.02112657790308 |
| PaDEL | 3D | TDB4s | 3D topological distance based autocorrelation - lag 4 / weighted by I-state | Auto correlation 3D descriptor | 13.6377555658697 |
| PaDEL | 3D | TDB4u | 3D topological distance based autocorrelation - lag 4 / unweighted | Auto correlation 3D descriptor | 3.78510044156259 |
| PaDEL | 3D | TDB4v | 3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 555.851895249055 |
| PaDEL | 3D | TDB5e | 3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 39.6193823213296 |
| PaDEL | 3D | TDB5i | 3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation 3D descriptor | 829.132260225768 |
| PaDEL | 3D | TDB5m | 3D topological distance based autocorrelation - lag 5 / weighted by mass | Auto correlation 3D descriptor | 127.066915779868 |
| PaDEL | 3D | TDB5p | 3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation 3D descriptor | 4.82968159258714 |
| PaDEL | 3D | TDB5r | 3D topological distance based autocorrelation - lag 5 / weighted by covalent radius | Auto correlation 3D descriptor | 1.19162052893849 |
| PaDEL | 3D | TDB5s | 3D topological distance based autocorrelation - lag 5 / weighted by I-state | Auto correlation 3D descriptor | 15.9175240965171 |
| PaDEL | 3D | TDB5u | 3D topological distance based autocorrelation - lag 5 / unweighted | Auto correlation 3D descriptor | 4.96491919189914 |
| PaDEL | 3D | TDB5v | 3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 606.353392470896 |
| PaDEL | 3D | TDB6e | 3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 40.9513858955407 |
| PaDEL | 3D | TDB6i | 3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation 3D descriptor | 967.389372626816 |
| PaDEL | 3D | TDB6m | 3D topological distance based autocorrelation - lag 6 / weighted by mass | Auto correlation 3D descriptor | 89.5296517772109 |
| PaDEL | 3D | TDB6p | 3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation 3D descriptor | 5.48044714806855 |
| PaDEL | 3D | TDB6r | 3D topological distance based autocorrelation - lag 6 / weighted by covalent radius | Auto correlation 3D descriptor | 1.18394355638547 |
| PaDEL | 3D | TDB6s | 3D topological distance based autocorrelation - lag 6 / weighted by I-state | Auto correlation 3D descriptor | 9.05277477804128 |
| PaDEL | 3D | TDB6u | 3D topological distance based autocorrelation - lag 6 / unweighted | Auto correlation 3D descriptor | 5.86997676366295 |
| PaDEL | 3D | TDB6v | 3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 575.649399302497 |
| PaDEL | 3D | TDB7e | 3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 48.4652788643572 |
| PaDEL | 3D | TDB7i | 3D topological distance based autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation 3D descriptor | 1225.61207169351 |
| PaDEL | 3D | TDB7m | 3D topological distance based autocorrelation - lag 7 / weighted by mass | Auto correlation 3D descriptor | 35.2626478297947 |
| PaDEL | 3D | TDB7p | 3D topological distance based autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation 3D descriptor | 4.8343706556603 |
| PaDEL | 3D | TDB7r | 3D topological distance based autocorrelation - lag 7 / weighted by covalent radius | Auto correlation 3D descriptor | 1.07172656824691 |
| PaDEL | 3D | TDB7s | 3D topological distance based autocorrelation - lag 7 / weighted by I-state | Auto correlation 3D descriptor | 9.59559877185889 |
| PaDEL | 3D | TDB7u | 3D topological distance based autocorrelation - lag 7 / unweighted | Auto correlation 3D descriptor | 7.06329041934289 |
| PaDEL | 3D | TDB7v | 3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 431.388380560864 |
| PaDEL | 3D | TDB8e | 3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 53.3577505991964 |
| PaDEL | 3D | TDB8i | 3D topological distance based autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation 3D descriptor | 1468.60799702117 |
| PaDEL | 3D | TDB8m | 3D topological distance based autocorrelation - lag 8 / weighted by mass | Auto correlation 3D descriptor | 8.06953635605131 |
| PaDEL | 3D | TDB8p | 3D topological distance based autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation 3D descriptor | 3.53109646641214 |
| PaDEL | 3D | TDB8r | 3D topological distance based autocorrelation - lag 8 / weighted by covalent radius | Auto correlation 3D descriptor | 0.813256372491944 |
| PaDEL | 3D | TDB8s | 3D topological distance based autocorrelation - lag 8 / weighted by I-state | Auto correlation 3D descriptor | 7.94195676261664 |
| PaDEL | 3D | TDB8u | 3D topological distance based autocorrelation - lag 8 / unweighted | Auto correlation 3D descriptor | 7.94195676261664 |
| PaDEL | 3D | TDB8v | 3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 246.865754290674 |
| PaDEL | 3D | Te | T total size index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 8.97011490576266 |
| PaDEL | 3D | THSA | Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 | CPSA descriptor | 395.676526136164 |
| PaDEL | 3D | Ti | T total size index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 9.41041993484232 |
| PaDEL | 2D | TIC0 | Total information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 25.9092368847664 |
| PaDEL | 2D | TIC1 | Total information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 41.4190118890934 |
| PaDEL | 2D | TIC2 | Total information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 64.9287868934203 |
| PaDEL | 2D | TIC3 | Total information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 70.9287868934203 |
| PaDEL | 2D | TIC4 | Total information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 68.9287868934203 |
| PaDEL | 2D | TIC5 | Total information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 57.8519712963695 |
| PaDEL | 3D | Tm | T total size index / weighted by relative mass | PaDEL WHIM descriptor | 6.09643786814504 |
| PaDEL | 2D | topoDiameter | Topological diameter | Topological descriptor | 6 |
| PaDEL | 2D | TopoPSA | Topological polar surface area | TPSA descriptor | 26.3 |
| PaDEL | 2D | topoRadius | Topological radius (minimum atom eccentricity) | Topological descriptor | 3 |
| PaDEL | 2D | topoShape | Petitjean topological shape index | Topological descriptor | 1 |
| PaDEL | 3D | Tp | T total size index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 8.41043198332475 |
| PaDEL | 2D | TPC | Total path count (up to order 10) | Path Count descriptor | 36 |
| PaDEL | 2D | TpiPC | Total conventional bond order | Path Count descriptor | 3.78418963391826 |
| Pybel | 2D | TPSA | Topological polar surface area | Molecular property descriptor | 26.3 |
| PaDEL | 2D | TPSA | Topological polar surface area | Molecular property descriptor | 87.7666821445689 |
| RDKit | 2D | TPSA | Topological polar surface area | Molecular property descriptor | 26.3 |
| PaDEL | 3D | Ts | T total size index / weighted by relative I-state | PaDEL WHIM descriptor | 9.05208513678073 |
| PaDEL | 2D | TSRW | Total self-return walk count | WalkCount descriptor | 7.96241568012106 |
| PaDEL | 3D | Tu | T total size index / unweighted | PaDEL WHIM descriptor | 9.27476322139999 |
| PaDEL | 3D | Tv | T total size index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 7.68177644462016 |
| PaDEL | 2D | TWC | Total walk count (up to order 10) | WalkCount descriptor | 69.7477957916512 |
| 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 | 127.276361156322 |
| PaDEL | 2D | VAdjMat | Vertex adjacency information (magnitude) | VAdjMa descriptor | 4 |
| 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 | 3D | Ve | V total size index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 21.1590554337096 |
| 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_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_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 | 23.0226706264584 |
| PaDEL | 3D | Vm | V total size index / weighted by relative mass | PaDEL WHIM descriptor | 10.4263776826758 |
| PaDEL | 3D | Vp | V total size index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 16.7732591765178 |
| 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 | 3000010.70991944 |
| PaDEL | 2D | VR1_Dt | Randic-like eigenvector-based index from detour matrix | Detour Matrix descriptor | 3000010.70991944 |
| 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 | 375001.338739931 |
| PaDEL | 2D | VR2_Dt | Normalized Randic-like eigenvector-based index from detour matrix | Detour Matrix descriptor | 375001.338739931 |
| 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 | 11.9313011332793 |
| PaDEL | 2D | VR3_Dt | Logarithmic Randic-like eigenvector-based index from detour matrix | Detour Matrix descriptor | 11.9313011332793 |
| 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 | 21.5615136018585 |
| RDKit | 2D | VSA_EState1 | VSA EState Descriptor 1 | MOE-type descriptor | 4.64333333333333 |
| RDKit | 2D | VSA_EState2 | VSA EState Descriptor 2 | MOE-type descriptor | 10.4208333333333 |
| RDKit | 2D | VSA_EState5 | VSA EState Descriptor 5 | MOE-type descriptor | -0.087962962962962 |
| RDKit | 2D | VSA_EState7 | VSA EState Descriptor 7 | MOE-type descriptor | 1.42328703703704 |
| RDKit | 2D | VSA_EState8 | VSA EState Descriptor 8 | MOE-type descriptor | 4.26717592592593 |
| PaDEL | 3D | Vu | V total size index / unweighted | PaDEL WHIM descriptor | 22.0346226939912 |
| PaDEL | 3D | Vv | V total size index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 14.4597612201013 |
| PaDEL | 3D | WNSA.1 | PNSA-1 * total molecular surface area /1000 | CPSA descriptor | 44.2394391940827 |
| PaDEL | 3D | WNSA.2 | PNSA-2 * total molecular surface area / 1000 | CPSA descriptor | -32.48689447442 |
| PaDEL | 3D | WNSA.3 | PNSA-3 * total molecular surface area / 1000 | CPSA descriptor | -7.94443077184235 |
| PaDEL | 2D | WPATH | Weiner path number | Wiener Numbers descriptor | 75 |
| PaDEL | 2D | WPOL | Weiner polarity number | Wiener Numbers descriptor | 6 |
| PaDEL | 3D | WPSA.1 | PPSA-1 * total molecular surface area / 1000 | CPSA descriptor | 189.477896438685 |
| PaDEL | 3D | WPSA.2 | PPSA-2 * total molecular surface area /1000 | CPSA descriptor | 139.141646887377 |
| PaDEL | 3D | WPSA.3 | PPSA-3 * total molecular surface area / 1000 | CPSA descriptor | 10.1819222165243 |
| PaDEL | 2D | WTPT.1 | Molecular ID | PaDEL Weighted Path descriptor | 14.6584740952189 |
| PaDEL | 2D | WTPT.2 | Molecular ID / number of atoms | PaDEL Weighted Path descriptor | 1.83230926190236 |
| PaDEL | 2D | WTPT.3 | Sum of path lengths starting from heteroatoms | PaDEL Weighted Path descriptor | 5.25755322359437 |
| PaDEL | 2D | WTPT.4 | Sum of path lengths starting from oxygens | PaDEL Weighted Path descriptor | 5.25755322359437 |
| PaDEL | 2D | XLogP | XLogP | XLogP descriptor | 1.486 |
| PaDEL | 2D | Zagreb | Sum of the squares of atom degree over all heavy atoms i | Zagreb Index descriptor | 28 |
| PaDEL | 2D | ZMIC0 | Z-modified information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 29.3804656468115 |
| PaDEL | 2D | ZMIC1 | Z-modified information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 17.9363221816362 |
| PaDEL | 2D | ZMIC2 | Z-modified information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 16.3567079731387 |
| PaDEL | 2D | ZMIC3 | Z-modified information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 15.6934389383891 |
| PaDEL | 2D | ZMIC4 | Z-modified information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 17.0865957953216 |
| PaDEL | 2D | ZMIC5 | Z-modified information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 18.425703566728 |
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