Eugenol
| Tool | Type | Descriptor | Description | Descriptor class | Result |
|---|---|---|---|---|---|
| PaDEL | 2D | AATS0e | Average Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.61375666666667 |
| PaDEL | 2D | AATS0i | Average Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 160.744081533166 |
| PaDEL | 2D | AATS0m | Average Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 81.9487491666666 |
| PaDEL | 2D | AATS0p | Average Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 1.4379484524245 |
| 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 | 210.039812691382 |
| PaDEL | 2D | AATS1e | Average Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.738809 |
| PaDEL | 2D | AATS1i | Average Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 144.612978816377 |
| PaDEL | 2D | AATS1m | Average Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 84.340584 |
| PaDEL | 2D | AATS1p | Average Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 1.74591147483333 |
| 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 | 252.664876361358 |
| PaDEL | 2D | AATS2e | Average Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.68030305263158 |
| PaDEL | 2D | AATS2i | Average Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 152.239224646137 |
| PaDEL | 2D | AATS2m | Average Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 68.1744448157895 |
| PaDEL | 2D | AATS2p | Average Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 1.48857350348013 |
| 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 | 210.318757556177 |
| PaDEL | 2D | AATS3e | Average Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.68215845454546 |
| PaDEL | 2D | AATS3i | Average Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 152.964114171815 |
| PaDEL | 2D | AATS3m | Average Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 62.9762592500001 |
| PaDEL | 2D | AATS3p | Average Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 1.40182134809648 |
| 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 | 193.321121507226 |
| PaDEL | 2D | AATS4e | Average Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.53529158333333 |
| PaDEL | 2D | AATS4i | Average Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 158.597208973204 |
| PaDEL | 2D | AATS4m | Average Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 44.4090923958333 |
| PaDEL | 2D | AATS4p | Average Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 1.18909125255188 |
| 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 | 155.278551330868 |
| PaDEL | 2D | AATS5e | Average Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.53801479069767 |
| PaDEL | 2D | AATS5i | Average Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 161.93933888273 |
| PaDEL | 2D | AATS5m | Average Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 33.830533372093 |
| PaDEL | 2D | AATS5p | Average Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 1.08253030615093 |
| 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 | 135.365001590018 |
| PaDEL | 2D | AATS6e | Average Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.39257411764706 |
| PaDEL | 2D | AATS6i | Average Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 164.702445140341 |
| PaDEL | 2D | AATS6m | Average Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 27.2390384705882 |
| PaDEL | 2D | AATS6p | Average Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 0.957889260921735 |
| PaDEL | 2D | AATS6s | Average Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATS6v | Average Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 114.007080888095 |
| PaDEL | 2D | AATS7e | Average Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.3260544 |
| PaDEL | 2D | AATS7i | Average Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 172.45911299596 |
| PaDEL | 2D | AATS7m | Average Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 19.31070136 |
| PaDEL | 2D | AATS7p | Average Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 0.77229287564148 |
| PaDEL | 2D | AATS7s | Average Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATS7v | Average Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 87.181291515891 |
| PaDEL | 2D | AATS8e | Average Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.376832 |
| PaDEL | 2D | AATS8i | Average Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 169.064537313891 |
| PaDEL | 2D | AATS8m | Average Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 9.080064 |
| PaDEL | 2D | AATS8p | Average Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 0.794104454283 |
| PaDEL | 2D | AATS8s | Average Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATS8v | Average Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | 81.3984947664805 |
| PaDEL | 2D | AATSC0c | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by charges | Auto correlation descriptor | 0.015637865722993 |
| PaDEL | 2D | AATSC0e | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.080561555555556 |
| PaDEL | 2D | AATSC0i | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 1.33197647619905 |
| PaDEL | 2D | AATSC0m | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 35.1380658055556 |
| PaDEL | 2D | AATSC0p | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 0.236593987101139 |
| 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 | 51.5746481725905 |
| PaDEL | 2D | AATSC1c | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | -0.006758586152982 |
| PaDEL | 2D | AATSC1e | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.005725444444444 |
| PaDEL | 2D | AATSC1i | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | -0.03860406293403 |
| PaDEL | 2D | AATSC1m | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | -0.11044544444447 |
| PaDEL | 2D | AATSC1p | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | -0.005232111111111 |
| PaDEL | 2D | AATSC1s | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATSC1v | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | -0.239226906680844 |
| PaDEL | 2D | AATSC2c | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | -0.002614288048116 |
| PaDEL | 2D | AATSC2e | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.00784534502924 |
| PaDEL | 2D | AATSC2i | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 0.073559342158136 |
| PaDEL | 2D | AATSC2m | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 1.07436472076022 |
| PaDEL | 2D | AATSC2p | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 0.014547269911756 |
| PaDEL | 2D | AATSC2s | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | AATSC2v | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 3.44510720145029 |
| PaDEL | 2D | AATSC3c | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | 0.004040491056587 |
| PaDEL | 2D | AATSC3e | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.015140050505051 |
| PaDEL | 2D | AATSC3i | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | -0.189702007571443 |
| PaDEL | 2D | AATSC3m | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | -1.35708492676769 |
| PaDEL | 2D | AATSC3p | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | -0.035022371620305 |
| 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 | -6.95137168805566 |
| PaDEL | 2D | AATSC4c | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | -0.002160930780043 |
| PaDEL | 2D | AATSC4e | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.006709333333333 |
| PaDEL | 2D | AATSC4i | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | -0.199874326360819 |
| PaDEL | 2D | AATSC4m | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | -3.96993871874999 |
| PaDEL | 2D | AATSC4p | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | -0.035171092797365 |
| 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 | -7.12156896914189 |
| PaDEL | 2D | AATSC5c | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | -0.001369781343295 |
| PaDEL | 2D | AATSC5e | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.013988733850129 |
| PaDEL | 2D | AATSC5i | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | -0.109284761222702 |
| PaDEL | 2D | AATSC5m | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | -8.25679222803615 |
| PaDEL | 2D | AATSC5p | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | -0.023671746437189 |
| 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 | -8.49076702133809 |
| PaDEL | 2D | AATSC6c | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 0.002057455854235 |
| PaDEL | 2D | AATSC6e | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.00473308496732 |
| PaDEL | 2D | AATSC6i | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | -0.203823962144741 |
| PaDEL | 2D | AATSC6m | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | -3.53767432026142 |
| PaDEL | 2D | AATSC6p | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | -0.035736014119742 |
| 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 | -7.02017688745971 |
| PaDEL | 2D | AATSC7c | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | -2.96653381070265E-05 |
| PaDEL | 2D | AATSC7e | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.004547715555556 |
| PaDEL | 2D | AATSC7i | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 0.256205752050646 |
| PaDEL | 2D | AATSC7m | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 5.80542409444447 |
| PaDEL | 2D | AATSC7p | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 0.048410284273561 |
| 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 | 11.3298299642429 |
| PaDEL | 2D | AATSC8c | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | -0.004228035445088 |
| PaDEL | 2D | AATSC8e | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.015470222222222 |
| PaDEL | 2D | AATSC8i | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | -0.187915861513109 |
| PaDEL | 2D | AATSC8m | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | -12.6370553055555 |
| PaDEL | 2D | AATSC8p | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | -0.040723930626306 |
| 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 | -14.107377252813 |
| Pybel | 1D | abonds | Number of aromatic bonds | Constitutional descriptor | 6 |
| PaDEL | 3D | Ae | A total size index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 21.9742645826164 |
| PaDEL | 3D | Ai | A total size index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 23.9618444382124 |
| PaDEL | 2D | ALogP | Ghose-Crippen LogKow | ALOGP descriptor | 1.1748 |
| PaDEL | 2D | ALogp2 | Square of AlogP | ALOGP descriptor | 1.38015504 |
| PaDEL | 3D | Am | A total size index / weighted by relative mass | PaDEL WHIM descriptor | 11.0388127585866 |
| PaDEL | 2D | AMR | Molar refractivity | ALOGP descriptor | 52.8865 |
| PaDEL | 2D | AMW | Average molecular weight (Molecular weight / Total number of atoms) | PaDEL Weight descriptor | 6.83682206766667 |
| PaDEL | 3D | Ap | A total size index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 15.9917837985851 |
| PaDEL | 2D | apol | Sum of the atomic polarizabilities (including implicit hydrogens) | APol descriptor | 27.205516 |
| PaDEL | 3D | As | A total size index / weighted by relative I-state | PaDEL WHIM descriptor | 22.134287488873 |
| 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 | 0.394427078378201 |
| Pybel | 1D | atoms | Number of atoms | Constitutional descriptor | 24 |
| PaDEL | 2D | ATS0e | Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 182.73016 |
| PaDEL | 2D | ATS0i | Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 3857.85795679599 |
| PaDEL | 2D | ATS0m | Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 1966.76998 |
| PaDEL | 2D | ATS0p | Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 34.510762858188 |
| 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 | 5040.95550459317 |
| PaDEL | 2D | ATS1e | Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 185.731416 |
| PaDEL | 2D | ATS1i | Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 3470.71149159305 |
| PaDEL | 2D | ATS1m | Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 2024.174016 |
| PaDEL | 2D | ATS1p | Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 41.901875396 |
| 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 | 6063.9570326726 |
| PaDEL | 2D | ATS2e | Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 291.851516 |
| PaDEL | 2D | ATS2i | Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 5785.0905365532 |
| PaDEL | 2D | ATS2m | Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 2590.628903 |
| PaDEL | 2D | ATS2p | Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 56.565793132245 |
| 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 | 7992.11278713474 |
| PaDEL | 2D | ATS3e | Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 338.014972 |
| PaDEL | 2D | ATS3i | Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 6730.42102355985 |
| PaDEL | 2D | ATS3m | Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 2770.955407 |
| PaDEL | 2D | ATS3p | Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 61.680139316245 |
| 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 | 8506.12934631794 |
| PaDEL | 2D | ATS4e | Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 361.693996 |
| PaDEL | 2D | ATS4i | Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 7612.66603071379 |
| PaDEL | 2D | ATS4m | Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 2131.636435 |
| PaDEL | 2D | ATS4p | Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 57.0763801224901 |
| 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 | 7453.37046388169 |
| PaDEL | 2D | ATS5e | Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 324.134636 |
| PaDEL | 2D | ATS5i | Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 6963.39157195739 |
| PaDEL | 2D | ATS5m | Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 1454.712935 |
| PaDEL | 2D | ATS5p | Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 46.54880316449 |
| 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 | 5820.69506837076 |
| PaDEL | 2D | ATS6e | Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 251.34752 |
| PaDEL | 2D | ATS6i | Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 5599.88313477159 |
| PaDEL | 2D | ATS6m | Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 926.127308 |
| PaDEL | 2D | ATS6p | Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 32.568234871339 |
| PaDEL | 2D | ATS6s | Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATS6v | Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 3876.24075019524 |
| PaDEL | 2D | ATS7e | Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 183.15136 |
| PaDEL | 2D | ATS7i | Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 4311.47782489899 |
| PaDEL | 2D | ATS7m | Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 482.767534 |
| PaDEL | 2D | ATS7p | Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 19.307321891037 |
| PaDEL | 2D | ATS7s | Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATS7v | Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 2179.53228789728 |
| PaDEL | 2D | ATS8e | Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 88.521984 |
| PaDEL | 2D | ATS8i | Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 2028.7744477667 |
| PaDEL | 2D | ATS8m | Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 108.960768 |
| PaDEL | 2D | ATS8p | Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 9.529253451396 |
| PaDEL | 2D | ATS8s | Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | NA |
| PaDEL | 2D | ATS8v | Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | 976.781937197766 |
| PaDEL | 2D | ATSC0c | Centered Broto-Moreau autocorrelation - lag 0 / weighted by charges | Auto correlation descriptor | 0.375308777351835 |
| PaDEL | 2D | ATSC0e | Centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.93347733333333 |
| PaDEL | 2D | ATSC0i | Centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 31.9674354287773 |
| PaDEL | 2D | ATSC0m | Centered Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 843.313579333334 |
| PaDEL | 2D | ATSC0p | Centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 5.67825569042733 |
| 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 | 1237.79155614217 |
| PaDEL | 2D | ATSC1c | Centered Broto-Moreau autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | -0.162206067671559 |
| PaDEL | 2D | ATSC1e | Centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.137410666666665 |
| PaDEL | 2D | ATSC1i | Centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | -0.926497510416726 |
| PaDEL | 2D | ATSC1m | Centered Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | -2.65069066666728 |
| PaDEL | 2D | ATSC1p | Centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | -0.125570666666659 |
| 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 | -5.74144576034026 |
| PaDEL | 2D | ATSC2c | Centered Broto-Moreau autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | -0.099342945828401 |
| PaDEL | 2D | ATSC2e | Centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.29812311111111 |
| PaDEL | 2D | ATSC2i | Centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 2.79525500200917 |
| PaDEL | 2D | ATSC2m | Centered Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 40.8258593888884 |
| PaDEL | 2D | ATSC2p | Centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 0.552796256646728 |
| 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 | 130.914073655111 |
| PaDEL | 2D | ATSC3c | Centered Broto-Moreau autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | 0.177781606489815 |
| PaDEL | 2D | ATSC3e | Centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.666162222222225 |
| PaDEL | 2D | ATSC3i | Centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | -8.34688833314348 |
| PaDEL | 2D | ATSC3m | Centered Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | -59.7117367777783 |
| PaDEL | 2D | ATSC3p | Centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | -1.54098435129344 |
| 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 | -305.860354274449 |
| PaDEL | 2D | ATSC4c | Centered Broto-Moreau autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | -0.103724677442048 |
| PaDEL | 2D | ATSC4e | Centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.322047999999999 |
| PaDEL | 2D | ATSC4i | Centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | -9.59396766531933 |
| PaDEL | 2D | ATSC4m | Centered Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | -190.5570585 |
| PaDEL | 2D | ATSC4p | Centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | -1.6882124542735 |
| 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 | -341.835310518811 |
| PaDEL | 2D | ATSC5c | Centered Broto-Moreau autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | -0.058900597761684 |
| PaDEL | 2D | ATSC5e | Centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.601515555555554 |
| PaDEL | 2D | ATSC5i | Centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | -4.69924473257619 |
| PaDEL | 2D | ATSC5m | Centered Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | -355.042065805555 |
| PaDEL | 2D | ATSC5p | Centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | -1.01788509679914 |
| 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 | -365.102981917538 |
| PaDEL | 2D | ATSC6c | Centered Broto-Moreau autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 0.069953499043992 |
| PaDEL | 2D | ATSC6e | Centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.160924888888891 |
| PaDEL | 2D | ATSC6i | Centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | -6.93001471292118 |
| PaDEL | 2D | ATSC6m | Centered Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | -120.280926888888 |
| PaDEL | 2D | ATSC6p | Centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | -1.21502448007123 |
| 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 | -238.68601417363 |
| PaDEL | 2D | ATSC7c | Centered Broto-Moreau autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | -0.000741633452676 |
| PaDEL | 2D | ATSC7e | Centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.113692888888891 |
| PaDEL | 2D | ATSC7i | Centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 6.40514380126616 |
| PaDEL | 2D | ATSC7m | Centered Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 145.135602361112 |
| PaDEL | 2D | ATSC7p | Centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 1.21025710683902 |
| 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 | 283.245749106073 |
| PaDEL | 2D | ATSC8c | Centered Broto-Moreau autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | -0.050736425341059 |
| PaDEL | 2D | ATSC8e | Centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.185642666666667 |
| PaDEL | 2D | ATSC8i | Centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | -2.25499033815731 |
| PaDEL | 2D | ATSC8m | Centered Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | -151.644663666666 |
| PaDEL | 2D | ATSC8p | Centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | -0.488687167515669 |
| 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 | -169.288527033755 |
| PaDEL | 3D | Au | A total size index / unweighted | PaDEL WHIM descriptor | 22.5206675722528 |
| PaDEL | 3D | Av | A total size index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 14.0477455403784 |
| PaDEL | 2D | AVP.0 | Average valence path, order 0 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | AVP.1 | Average valence path, order 1 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | AVP.2 | Average valence path, order 2 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | AVP.3 | Average valence path, order 3 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | AVP.4 | Average valence path, order 4 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | AVP.5 | Average valence path, order 5 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | AVP.6 | Average valence path, order 6 | PaDEL ChiPath descriptor | NA |
| PaDEL | 2D | AVP.7 | Average valence path, order 7 | PaDEL ChiPath descriptor | NA |
| RDKit | 2D | BalabanJ | Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982). | Topological descriptor | 2.95955954722478 |
| PaDEL | 2D | BCUTc.1h | nlow highest partial charge weighted BCUTS | BCUT descriptor | 0.115847046220486 |
| PaDEL | 2D | BCUTc.1l | nhigh lowest partial charge weighted BCUTS | BCUT descriptor | -0.357853847954663 |
| PaDEL | 2D | BCUTp.1h | nlow highest polarizability weighted BCUTS | BCUT descriptor | 8.86200780238666 |
| PaDEL | 2D | BCUTp.1l | nhigh lowest polarizability weighted BCUTS | BCUT descriptor | 4.86220692671027 |
| PaDEL | 2D | BCUTw.1h | nlow highest atom weighted BCUTS | BCUT descriptor | 15.9959196919008 |
| PaDEL | 2D | BCUTw.1l | nhigh lowest atom weighted BCUTS | BCUT descriptor | 11.79 |
| RDKit | 2D | BertzCT | A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981). | Topological descriptor | 279.167110324019 |
| PaDEL | 2D | BIC0 | Bond information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 0.275621673936456 |
| PaDEL | 2D | BIC1 | Bond information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 0.660141233859821 |
| PaDEL | 2D | BIC2 | Bond information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 0.836646196106676 |
| PaDEL | 2D | BIC3 | Bond information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 0.860523563415284 |
| PaDEL | 2D | BIC4 | Bond information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 0.860523563415284 |
| PaDEL | 2D | BIC5 | Bond information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 0.877858113221659 |
| Pybel | 1D | bonds | Number of bonds | Constitutional descriptor | 24 |
| 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 | 15.034484 |
| PaDEL | 2D | C1SP2 | Doubly bound carbon bound to one other carbon | PaDEL Carbon Types descriptor | 1 |
| PaDEL | 2D | C2SP2 | Doubly bound carbon bound to two other carbons | PaDEL Carbon Types descriptor | 6 |
| PaDEL | 2D | C2SP3 | Singly bound carbon bound to two other carbons | PaDEL Carbon Types descriptor | 1 |
| PaDEL | 2D | C3SP2 | Doubly bound carbon bound to three other carbons | PaDEL Carbon Types descriptor | 1 |
| RDKit | 2D | Chi0 | From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 8.97469149468816 |
| 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 | 7.07907652509542 |
| RDKit | 2D | Chi0v | From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 7.07907652509542 |
| RDKit | 2D | Chi1 | From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 5.77438690767923 |
| RDKit | 2D | Chi1n | Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991). | Connectivity descriptor | 3.74406307667936 |
| RDKit | 2D | Chi1v | From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 3.74406307667936 |
| 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 | 2.49900046397705 |
| RDKit | 2D | Chi2v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 2.49900046397705 |
| RDKit | 2D | Chi3n | Similar to Hall Kier Chi3v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). | Connectivity descriptor | 1.62417339351065 |
| RDKit | 2D | Chi3v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 1.62417339351065 |
| 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 | 1.01567316812435 |
| RDKit | 2D | Chi4v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 1.01567316812435 |
| PaDEL | 2D | CIC0 | Complementary information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 3.25995128989698 |
| PaDEL | 2D | CIC1 | Complementary information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 1.41142929087197 |
| PaDEL | 2D | CIC2 | Complementary information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 0.562907291846956 |
| PaDEL | 2D | CIC3 | Complementary information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 0.448120312590145 |
| PaDEL | 2D | CIC4 | Complementary information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 0.448120312590144 |
| PaDEL | 2D | CIC5 | Complementary information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 0.364786979256812 |
| PaDEL | 2D | CrippenLogP | Crippen's LogP | Crippen descriptor | 2.92687 |
| PaDEL | 2D | CrippenMR | Crippen's molar refractivity | Crippen descriptor | 52.77 |
| 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 | 1.5025470331844 |
| 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 | 1.65389242657006 |
| PaDEL | 3D | Dm | D total accessibility index / weighted by relative mass | PaDEL WHIM descriptor | 0.726988330753783 |
| PaDEL | 3D | Dp | D total accessibility index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 1.07270378480051 |
| PaDEL | 3D | DPSA.1 | Difference of PPSA-1 and PNSA-1 | CPSA descriptor | 209.217463452311 |
| PaDEL | 3D | DPSA.2 | Difference of FPSA-2 and PNSA-2 | CPSA descriptor | 515.886013386489 |
| PaDEL | 3D | DPSA.3 | Difference of PPSA-3 and PNSA-3 | CPSA descriptor | 49.1353808916805 |
| PaDEL | 3D | Ds | D total accessibility index / weighted by relative I-state | PaDEL WHIM descriptor | 1.50802398570413 |
| PaDEL | 3D | Du | D total accessibility index / unweighted | PaDEL WHIM descriptor | 1.54890072681836 |
| PaDEL | 3D | Dv | D total accessibility index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.929115275138662 |
| PaDEL | 3D | E1e | 1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.627775649090492 |
| PaDEL | 3D | E1i | 1st component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.657581206815784 |
| PaDEL | 3D | E1m | 1st component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.440559970284502 |
| PaDEL | 3D | E1p | 1st component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.478126458305349 |
| PaDEL | 3D | E1s | 1st component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.629175455701163 |
| PaDEL | 3D | E1u | 1st component accessibility directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.624512877981644 |
| PaDEL | 3D | E1v | 1st component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.4550635127183 |
| PaDEL | 3D | E2e | 2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.491501778823056 |
| PaDEL | 3D | E2i | 2nd component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.555792059660734 |
| PaDEL | 3D | E2m | 2nd component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.191527097490851 |
| PaDEL | 3D | E2p | 2nd component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.35451903779594 |
| PaDEL | 3D | E2s | 2nd component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.495106568977922 |
| PaDEL | 3D | E2u | 2nd component accessibility directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.519753021449696 |
| PaDEL | 3D | E2v | 2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.290330917749859 |
| PaDEL | 3D | E3e | 3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.383269605270848 |
| PaDEL | 3D | E3i | 3rd component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.440519160093547 |
| PaDEL | 3D | E3m | 3rd component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.094901262978431 |
| PaDEL | 3D | E3p | 3rd component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.240058288699223 |
| PaDEL | 3D | E3s | 3rd component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.383741961025046 |
| PaDEL | 3D | E3u | 3rd component accessibility directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.40463482738702 |
| PaDEL | 3D | E3v | 3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.183720844670502 |
| PaDEL | 2D | ECCEN | A topological descriptor combining distance and adjacency information | Eccentric Connectivity Index descriptor | 128 |
| RDKit | 3D | Eccentricity | Molecular eccentricity | Geometrical descriptor | 0.962031645865522 |
| PaDEL | 2D | EE_D | Estrada-like index from topological distance matrix | Topological Distance Matrix descriptor | 35.4207379140256 |
| PaDEL | 2D | EE_Dt | Estrada-like index from detour matrix | Detour Matrix descriptor | 56.1639378334693 |
| 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 | 5.10652739484071 |
| 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 | 5.74951183328391 |
| RDKit | 2D | EState_VSA3 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 5.74951183328391 |
| 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 | 11.984273114623 |
| RDKit | 2D | EState_VSA5 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 7.10979754127753 |
| RDKit | 2D | EState_VSA6 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 12.1327341369232 |
| RDKit | 2D | EState_VSA7 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 12.1423871752955 |
| 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 | 6.5789356835985 |
| RDKit | 2D | EState_VSA9 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 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 | 164.083729624 |
| PaDEL | 2D | FMF | Complexity of a molecule | FMF descriptor | 0.25 |
| PaDEL | 3D | FNSA.1 | PNSA-1 / total molecular surface area | CPSA descriptor | 0.286082139323573 |
| PaDEL | 3D | FNSA.2 | PNSA-2 / total molecular surface area | CPSA descriptor | -0.301803038768405 |
| PaDEL | 3D | FNSA.3 | PNSA-3 / total molecular surface area | CPSA descriptor | -0.047247673859824 |
| RDKit | 2D | FpDensityMorgan1 | Morgan fingerprint density | Topological descriptor | 1.58333333333333 |
| RDKit | 2D | FpDensityMorgan2 | Morgan fingerprint density | Topological descriptor | 2.33333333333333 |
| RDKit | 2D | FpDensityMorgan3 | Morgan fingerprint density | Topological descriptor | 2.91666666666667 |
| PaDEL | 3D | FPSA.1 | PPSA-1 / total molecular surface area | CPSA descriptor | 0.713917860676427 |
| PaDEL | 3D | FPSA.2 | PPSA-2 / total molecular surface area | CPSA descriptor | 0.753149358756317 |
| PaDEL | 3D | FPSA.3 | PPSA-3 / total molecular surface area | CPSA descriptor | 0.05323089413759 |
| RDKit | 1D | fr_allylic_oxid | Number of allylic oxidation sites excluding steroid dienone | Constitutional descriptor | 1 |
| RDKit | 1D | fr_Ar_OH | Number of aromatic hydroxyl groups | Constitutional descriptor | 1 |
| RDKit | 1D | fr_benzene | Number of benzene rings | Constitutional descriptor | 1 |
| RDKit | 1D | fr_ether | Number of ether oxygens | Constitutional descriptor | 1 |
| RDKit | 1D | fr_methoxy | Number of methoxy groups -OCH3 | Constitutional descriptor | 1 |
| RDKit | 1D | fr_phenol | Number of phenols | Constitutional descriptor | 1 |
| RDKit | 1D | fr_phenol_noOrthoHbond | Number of phenolic OH excluding ortho intramolecular Hbond substituents | Constitutional descriptor | 1 |
| RDKit | 1D | FractionCSP3 | The fraction of C atoms that are SP3 hybridized. | Constitutional descriptor | 0.2 |
| PaDEL | 2D | fragC | Complexity of a system | PaDEL Fragment Complexity descriptor | 12.02 |
| PaDEL | 2D | GATS1c | Geary autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | 1.33410820773632 |
| PaDEL | 2D | GATS1e | Geary autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.957133192838049 |
| PaDEL | 2D | GATS1i | Geary autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 1.15137202501655 |
| PaDEL | 2D | GATS1m | Geary autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 0.911480788902969 |
| PaDEL | 2D | GATS1p | Geary autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 1.12649053343945 |
| PaDEL | 2D | GATS1v | Geary autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | 1.03096049075388 |
| PaDEL | 2D | GATS2c | Geary autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | 1.10894902817603 |
| PaDEL | 2D | GATS2e | Geary autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.10146476567335 |
| PaDEL | 2D | GATS2i | Geary autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 0.986834026352397 |
| PaDEL | 2D | GATS2m | Geary autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 0.916455780435755 |
| PaDEL | 2D | GATS2p | Geary autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 0.96812711466226 |
| PaDEL | 2D | GATS2v | Geary autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 0.920528435210327 |
| PaDEL | 2D | GATS3c | Geary autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | 0.718038106404593 |
| PaDEL | 2D | GATS3e | Geary autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.821246480199469 |
| PaDEL | 2D | GATS3i | Geary autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 1.16514242118802 |
| PaDEL | 2D | GATS3m | Geary autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 0.98448450739237 |
| PaDEL | 2D | GATS3p | Geary autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 1.15954026808043 |
| PaDEL | 2D | GATS3v | Geary autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 1.11013627664083 |
| PaDEL | 2D | GATS4c | Geary autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | 1.07677325944933 |
| PaDEL | 2D | GATS4e | Geary autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.03525748168412 |
| PaDEL | 2D | GATS4i | Geary autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 1.10902533842201 |
| PaDEL | 2D | GATS4m | Geary autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 1.06452922699103 |
| PaDEL | 2D | GATS4p | Geary autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 1.10691875397812 |
| PaDEL | 2D | GATS4v | Geary autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 1.09350354550101 |
| PaDEL | 2D | GATS5c | Geary autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | 1.12455766357339 |
| PaDEL | 2D | GATS5e | Geary autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.22972301790385 |
| PaDEL | 2D | GATS5i | Geary autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 1.00776471662139 |
| PaDEL | 2D | GATS5m | Geary autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 1.20558076159082 |
| PaDEL | 2D | GATS5p | Geary autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 1.02417515746272 |
| PaDEL | 2D | GATS5v | Geary autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 1.09590314892655 |
| PaDEL | 2D | GATS6c | Geary autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 0.806163475544238 |
| PaDEL | 2D | GATS6e | Geary autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.94674034623628 |
| PaDEL | 2D | GATS6i | Geary autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 1.04314045444469 |
| PaDEL | 2D | GATS6m | Geary autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 1.06007349730377 |
| PaDEL | 2D | GATS6p | Geary autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 1.05221580291437 |
| PaDEL | 2D | GATS6v | Geary autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 1.07151686782411 |
| PaDEL | 2D | GATS7c | Geary autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | 0.984192553110038 |
| PaDEL | 2D | GATS7e | Geary autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.04063473892979 |
| PaDEL | 2D | GATS7i | Geary autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 0.630676882104412 |
| PaDEL | 2D | GATS7m | Geary autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 0.838686799706373 |
| PaDEL | 2D | GATS7p | Geary autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 0.636196945240684 |
| PaDEL | 2D | GATS7v | Geary autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 0.691484665834751 |
| PaDEL | 2D | GATS8c | Geary autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | 1.37767934330394 |
| PaDEL | 2D | GATS8e | Geary autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.1885673342951 |
| PaDEL | 2D | GATS8i | Geary autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 0.983359608602734 |
| PaDEL | 2D | GATS8m | Geary autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 1.33623154496198 |
| PaDEL | 2D | GATS8p | Geary autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 1.02531101273301 |
| PaDEL | 2D | GATS8v | Geary autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | 1.17501464766158 |
| PaDEL | 3D | geomDiameter | Geometrical diameter | PaDEL Petitjean Shape Index descriptor | 8.43326198039644 |
| PaDEL | 3D | geomRadius | Geometrical radius (minimum geometric eccentricity) | PaDEL Petitjean Shape Index descriptor | 4.89476406785863 |
| PaDEL | 3D | geomShape | Petitjean geometric shape index | PaDEL Petitjean Shape Index descriptor | 0.722914907333997 |
| PaDEL | 2D | GGI1 | Topological charge index of order 1 | Topological Charge descriptor | 2.5 |
| PaDEL | 2D | GGI2 | Topological charge index of order 2 | Topological Charge descriptor | 1.33333333333333 |
| PaDEL | 2D | GGI3 | Topological charge index of order 3 | Topological Charge descriptor | 0.6875 |
| PaDEL | 2D | GGI4 | Topological charge index of order 4 | Topological Charge descriptor | 0.573333333333334 |
| PaDEL | 2D | GGI5 | Topological charge index of order 5 | Topological Charge descriptor | 0.263888888888889 |
| PaDEL | 2D | GGI6 | Topological charge index of order 6 | Topological Charge descriptor | 0.121632653061224 |
| 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 | 954.006946842817 |
| PaDEL | 3D | GRAV.2 | Square root of gravitational index of heavy atoms | Gravitational Index descriptor | 30.8870028789265 |
| PaDEL | 3D | GRAV.3 | Cube root of gravitational index of heavy atoms | Gravitational Index descriptor | 9.8442774591542 |
| PaDEL | 3D | GRAV.4 | Gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index descriptor | 1747.12432938535 |
| PaDEL | 3D | GRAV.5 | Square root of gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index descriptor | 41.7986163573072 |
| PaDEL | 3D | GRAV.6 | Cube root of gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index descriptor | 12.0441069636708 |
| PaDEL | 3D | GRAVH.1 | Gravitational index - hydrogens included | Gravitational Index descriptor | 1081.91954440972 |
| PaDEL | 3D | GRAVH.2 | Square root of hydrogen-included gravitational index | Gravitational Index descriptor | 32.8925454230851 |
| PaDEL | 3D | GRAVH.3 | Cube root of hydrogen-included gravitational index | Gravitational Index descriptor | 10.265930554204 |
| RDKit | 2D | HallKierAlpha | The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991). | Topological descriptor | -1.44 |
| 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 |
| Pybel | 1D | HBD | Number of Hydrogen Bond Donors (JoelLib) | Constitutional descriptor | 1 |
| RDKit | 1D | HeavyAtomCount | Number of heavy atoms of a molecule. | Constitutional descriptor | 12 |
| RDKit | 1D | HeavyAtomMolWt | The average molecular weight of the molecule ignoring hydrogens | Constitutional descriptor | 152.108 |
| 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 | 0.2 |
| PaDEL | 2D | IC0 | Information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 1.32501121082418 |
| PaDEL | 2D | IC1 | Information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 3.17353320984919 |
| PaDEL | 2D | IC2 | Information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 4.0220552088742 |
| PaDEL | 2D | IC3 | Information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 4.13684218813101 |
| PaDEL | 2D | IC4 | Information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 4.13684218813101 |
| PaDEL | 2D | IC5 | Information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 4.22017552146434 |
| RDKit | 3D | InertialShapeFactor | Inertial shape factor | Geometrical descriptor | 0.003001517253773 |
| 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 | 552.946875477671 |
| PaDEL | 2D | JGI1 | Mean topological charge index of order 1 | Topological Charge descriptor | 0.208333333333333 |
| PaDEL | 2D | JGI2 | Mean topological charge index of order 2 | Topological Charge descriptor | 0.088888888888889 |
| PaDEL | 2D | JGI3 | Mean topological charge index of order 3 | Topological Charge descriptor | 0.045833333333333 |
| PaDEL | 2D | JGI4 | Mean topological charge index of order 4 | Topological Charge descriptor | 0.052121212121212 |
| PaDEL | 2D | JGI5 | Mean topological charge index of order 5 | Topological Charge descriptor | 0.037698412698413 |
| PaDEL | 2D | JGI6 | Mean topological charge index of order 6 | Topological Charge descriptor | 0.030408163265306 |
| PaDEL | 2D | JGT | Global topological charge index | Topological Charge descriptor | 0.463283343640487 |
| RDKit | 2D | Kappa1 | Hall-Kier Kappa1 value | Topological descriptor | 8.65469696969697 |
| RDKit | 2D | Kappa2 | Hall-Kier Kappa2 value | Topological descriptor | 3.80965846102975 |
| RDKit | 2D | Kappa3 | Hall-Kier Kappa2 value | Topological descriptor | 1.78400756143667 |
| PaDEL | 3D | Ke | K global shape index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.476750204599587 |
| PaDEL | 3D | Ki | K global shape index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.462866636361965 |
| PaDEL | 2D | Kier1 | First kappa shape index | KappaShape Indices descriptor | 10.0833333333333 |
| PaDEL | 2D | Kier2 | Second kappa shape index | KappaShape Indices descriptor | 4.88888888888889 |
| PaDEL | 2D | Kier3 | Third kappa (κ) shape index | KappaShape Indices descriptor | 2.77777777777778 |
| PaDEL | 3D | Km | K global shape index / weighted by relative mass | PaDEL WHIM descriptor | 0.581094101822899 |
| PaDEL | 3D | Kp | K global shape index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.49112734409117 |
| PaDEL | 3D | Ks | K global shape index / weighted by relative I-state | PaDEL WHIM descriptor | 0.475866617520837 |
| PaDEL | 3D | Ku | K global shape index / unweighted | PaDEL WHIM descriptor | 0.46636002973887 |
| PaDEL | 3D | Kv | K global shape index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.517323767551694 |
| PaDEL | 3D | L1e | 1st component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 6.17430654458631 |
| PaDEL | 3D | L1i | 1st component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 6.30687335882278 |
| PaDEL | 3D | L1m | 1st component size directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 5.21584978711487 |
| PaDEL | 3D | L1p | 1st component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 5.39806212889645 |
| PaDEL | 3D | L1s | 1st component size directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 6.18905888623995 |
| PaDEL | 3D | L1u | 1st component size directional WHIM index / unweighted | PaDEL WHIM descriptor | 6.14948725902477 |
| PaDEL | 3D | L1v | 1st component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 5.2798516628964 |
| PaDEL | 3D | L2e | 2nd component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 2.74144784911724 |
| PaDEL | 3D | L2i | 2nd component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 2.90894573112613 |
| PaDEL | 3D | L2m | 2nd component size directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 1.73431599727765 |
| PaDEL | 3D | L2p | 2nd component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 2.32881906292557 |
| PaDEL | 3D | L2s | 2nd component size directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 2.75808970984765 |
| PaDEL | 3D | L2u | 2nd component size directional WHIM index / unweighted | PaDEL WHIM descriptor | 2.8137224932615 |
| PaDEL | 3D | L2v | 2nd component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 2.11707865863989 |
| PaDEL | 3D | L3e | 3rd component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.56615794505674 |
| PaDEL | 3D | L3i | 3rd component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.609331850973099 |
| PaDEL | 3D | L3m | 3rd component size directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.286738632605181 |
| PaDEL | 3D | L3p | 3rd component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.442697865417528 |
| PaDEL | 3D | L3s | 3rd component size directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.566024785070406 |
| PaDEL | 3D | L3u | 3rd component size directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.582125945248458 |
| PaDEL | 3D | L3v | 3rd component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.387983141563519 |
| RDKit | 2D | LabuteASA | Labute's Approximate Surface Area (ASA from MOE) | MOE-type descriptor | 72.109347526602 |
| PaDEL | 2D | LipoaffinityIndex | Lipoaffinity index | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 3D | LOBMAX | The maximum L/B ratio | Length Over Breadth descriptor | 1.31813081933285 |
| PaDEL | 3D | LOBMIN | The L/B ratio for the rotation that results in the minimum area | Length Over Breadth descriptor | 1.31813081933285 |
| Pybel | 2D | logP | octanol/water partition coefficient | Molecular property descriptor | 2.1293 |
| PaDEL | 2D | Mare | Mean atomic Allred-Rochow electronegativities (scaled on carbon atom) | Constitutional descriptor | 0.973333333333333 |
| PaDEL | 2D | MATS1c | Moran autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | -0.432193642834786 |
| PaDEL | 2D | MATS1e | Moran autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.071069189329346 |
| PaDEL | 2D | MATS1i | Moran autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | -0.028982541076244 |
| PaDEL | 2D | MATS1m | Moran autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | -0.003143185087524 |
| PaDEL | 2D | MATS1p | Moran autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | -0.022114302967785 |
| PaDEL | 2D | MATS1v | Moran autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | -0.004638459304275 |
| PaDEL | 2D | MATS2c | Moran autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | -0.16717678066975 |
| PaDEL | 2D | MATS2e | Moran autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.09738323664604 |
| PaDEL | 2D | MATS2i | Moran autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 0.055225706664164 |
| PaDEL | 2D | MATS2m | Moran autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 0.030575522474841 |
| PaDEL | 2D | MATS2p | Moran autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 0.061486219873954 |
| PaDEL | 2D | MATS2v | Moran autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 0.066798462491135 |
| PaDEL | 2D | MATS3c | Moran autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | 0.258378676998471 |
| PaDEL | 2D | MATS3e | Moran autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.187931456892114 |
| PaDEL | 2D | MATS3i | Moran autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | -0.142421439838622 |
| PaDEL | 2D | MATS3m | Moran autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | -0.038621503365536 |
| PaDEL | 2D | MATS3p | Moran autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | -0.148027310623639 |
| PaDEL | 2D | MATS3v | Moran autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | -0.134782726288184 |
| PaDEL | 2D | MATS4c | Moran autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | -0.138185786879174 |
| PaDEL | 2D | MATS4e | Moran autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.083282072783544 |
| PaDEL | 2D | MATS4i | Moran autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | -0.150058450680138 |
| PaDEL | 2D | MATS4m | Moran autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | -0.11298113961988 |
| PaDEL | 2D | MATS4p | Moran autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | -0.148655903002005 |
| PaDEL | 2D | MATS4v | Moran autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | -0.138082744555234 |
| PaDEL | 2D | MATS5c | Moran autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | -0.087593880620226 |
| PaDEL | 2D | MATS5e | Moran autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.173640314585069 |
| PaDEL | 2D | MATS5i | Moran autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | -0.082047065526682 |
| PaDEL | 2D | MATS5m | Moran autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | -0.234981409441458 |
| PaDEL | 2D | MATS5p | Moran autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | -0.100052189521918 |
| PaDEL | 2D | MATS5v | Moran autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | -0.164630633890597 |
| PaDEL | 2D | MATS6c | Moran autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 0.131568840062995 |
| PaDEL | 2D | MATS6e | Moran autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.058751161576769 |
| PaDEL | 2D | MATS6i | Moran autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | -0.153023695077841 |
| PaDEL | 2D | MATS6m | Moran autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | -0.100679255933947 |
| PaDEL | 2D | MATS6p | Moran autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | -0.151043627767537 |
| PaDEL | 2D | MATS6v | Moran autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | -0.136116815842684 |
| PaDEL | 2D | MATS7c | Moran autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | -0.001897019620997 |
| PaDEL | 2D | MATS7e | Moran autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.05645019543372 |
| PaDEL | 2D | MATS7i | Moran autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 0.192350057699036 |
| PaDEL | 2D | MATS7m | Moran autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 0.165217520126751 |
| PaDEL | 2D | MATS7p | Moran autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 0.204613333021293 |
| PaDEL | 2D | MATS7v | Moran autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 0.219678279264815 |
| PaDEL | 2D | MATS8c | Moran autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | -0.270371642779329 |
| PaDEL | 2D | MATS8e | Moran autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.192029835019185 |
| PaDEL | 2D | MATS8i | Moran autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | -0.141080465662088 |
| PaDEL | 2D | MATS8m | Moran autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | -0.359640037544626 |
| PaDEL | 2D | MATS8p | Moran autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | -0.17212580558481 |
| PaDEL | 2D | MATS8v | Moran autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | -0.273533174780054 |
| 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 | 9.25235024565382 |
| RDKit | 2D | MaxAbsPartialCharge | Returns molecular charge descriptors | Topological descriptor | 0.504254602466708 |
| 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 | 9.25235024565382 |
| 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 | 0.160260305773177 |
| 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 | 1.3544 |
| PaDEL | 2D | MDEC.11 | Molecular distance edge between all primary carbons | MDE descriptor | 0.142857142857143 |
| PaDEL | 2D | MDEC.12 | Molecular distance edge between all primary and secondary carbons | MDE descriptor | 2.84485903233126 |
| PaDEL | 2D | MDEC.13 | Molecular distance edge between all primary and tertiary carbons | MDE descriptor | 1.66881793499701 |
| PaDEL | 2D | MDEC.22 | Molecular distance edge between all secondary carbons | MDE descriptor | 4.55655377746442 |
| PaDEL | 2D | MDEC.23 | Molecular distance edge between all secondary and tertiary carbons | MDE descriptor | 7.67819423182163 |
| PaDEL | 2D | MDEC.33 | Molecular distance edge between all tertiary carbons | MDE descriptor | 1.65096362444731 |
| PaDEL | 2D | MDEO.12 | Molecular distance edge between all primary and secondary oxygens | MDE descriptor | 0.333333333333333 |
| 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 | 7.56038962075848 |
| PaDEL | 2D | MIC0 | Modified information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 11.597515304747 |
| PaDEL | 2D | MIC1 | Modified information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 26.8303113127434 |
| PaDEL | 2D | MIC2 | Modified information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 30.7792607449359 |
| PaDEL | 2D | MIC3 | Modified information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 29.6460218036452 |
| PaDEL | 2D | MIC4 | Modified information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 29.6460218036452 |
| PaDEL | 2D | MIC5 | Modified information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 30.9789313553119 |
| 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 | 0.171585411942555 |
| RDKit | 2D | MinAbsPartialCharge | Returns molecular charge descriptors | Topological descriptor | 0.160260305773177 |
| 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 | 0.171585411942555 |
| 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 | -0.504254602466708 |
| 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 | 0.295 |
| PaDEL | 2D | MLFER_BH | Overall or summation solute hydrogen bond basicity | MLFER descriptor | 0.395 |
| PaDEL | 2D | MLFER_BO | Overall or summation solute hydrogen bond basicity | MLFER descriptor | 0.358 |
| PaDEL | 2D | MLFER_E | Excessive molar refraction | MLFER descriptor | 0.917 |
| PaDEL | 2D | MLFER_L | Solute gas-hexadecane partition coefficient | MLFER descriptor | 5.893 |
| PaDEL | 2D | MLFER_S | Combined dipolarity/polarizability | MLFER descriptor | 1.152 |
| PaDEL | 2D | MLogP | Mannhold LogP | Mannhold LogP descriptor | 2.34 |
| RDKit | 2D | MolLogP | Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999) | Molecular property descriptor | 2.1293 |
| RDKit | 2D | MolMR | Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999) | Molecular property descriptor | 48.5598 |
| RDKit | 2D | MolWt | The average molecular weight of the molecule | Molecular property descriptor | 164.204 |
| PaDEL | 3D | MOMI.R | Radius of gyration | Moment Of Inertia descriptor | 5.11493796073149 |
| PaDEL | 3D | MOMI.X | Moment of inertia along X axis | Moment Of Inertia descriptor | 1113.4146804031 |
| PaDEL | 3D | MOMI.XY | X/Y | Moment Of Inertia descriptor | 1.27059984254692 |
| PaDEL | 3D | MOMI.XZ | X/Z | Moment Of Inertia descriptor | 3.40755318470978 |
| PaDEL | 3D | MOMI.Y | Moment of inertia along Y axis | Moment Of Inertia descriptor | 876.290585847433 |
| PaDEL | 3D | MOMI.YZ | Y/Z | Moment Of Inertia descriptor | 2.68184606247024 |
| PaDEL | 3D | MOMI.Z | Moment of inertia along Z axis | Moment Of Inertia descriptor | 326.749024901259 |
| PaDEL | 2D | Mp | Mean atomic polarizabilities (scaled on carbon atom) | Constitutional descriptor | 0.656325249500998 |
| PaDEL | 2D | MPC2 | Molecular path count of order 2 | Path Count descriptor | 15 |
| PaDEL | 2D | MPC3 | Molecular path count of order 3 | Path Count descriptor | 18 |
| PaDEL | 2D | MPC4 | Molecular path count of order 4 | Path Count descriptor | 20 |
| PaDEL | 2D | MPC5 | Molecular path count of order 5 | Path Count descriptor | 22 |
| PaDEL | 2D | MPC6 | Molecular path count of order 6 | Path Count descriptor | 17 |
| PaDEL | 2D | MPC7 | Molecular path count of order 7 | Path Count descriptor | 12 |
| PaDEL | 2D | MPC8 | Molecular path count of order 8 | Path Count descriptor | 5 |
| PaDEL | 2D | MPC9 | Molecular path count of order 9 | Path Count descriptor | 1 |
| PaDEL | 2D | Mpe | Mean atomic Pauling electronegativities (scaled on carbon atom) | Constitutional descriptor | 0.96045751633987 |
| Pybel | 2D | MR | molar refractivity | Molecular property descriptor | 49.063 |
| PaDEL | 2D | Mse | Mean atomic Sanderson electronegativities (scaled on carbon atom) | Constitutional descriptor | 0.999514445253702 |
| PaDEL | 2D | Mv | Mean atomic van der Waals volumes (scaled on carbon atom) | Constitutional descriptor | 0.611690209647873 |
| Pybel | 2D | MW | Molecular weight | PaDEL Weight descriptor | 164.20108 |
| PaDEL | 2D | MW | Molecular weight | PaDEL Weight descriptor | 164.083729624 |
| PaDEL | 2D | MWC10 | Molecular walk count of order 10 | WalkCount descriptor | 10.5633106008886 |
| PaDEL | 2D | MWC2 | Molecular walk count of order 2 | WalkCount descriptor | 4.00733318523247 |
| PaDEL | 2D | MWC3 | Molecular walk count of order 3 | WalkCount descriptor | 4.79579054559674 |
| PaDEL | 2D | MWC4 | Molecular walk count of order 4 | WalkCount descriptor | 5.61677109766657 |
| PaDEL | 2D | MWC5 | Molecular walk count of order 5 | WalkCount descriptor | 6.43133108193348 |
| PaDEL | 2D | MWC6 | Molecular walk count of order 6 | WalkCount descriptor | 7.2591161280971 |
| PaDEL | 2D | MWC7 | Molecular walk count of order 7 | WalkCount descriptor | 8.08116577772543 |
| PaDEL | 2D | MWC8 | Molecular walk count of order 8 | WalkCount descriptor | 8.9099107267019 |
| PaDEL | 2D | MWC9 | Molecular walk count of order 9 | WalkCount descriptor | 9.73465461392273 |
| PaDEL | 2D | n6Ring | Number of 6-membered rings | Ring Count descriptor | 1 |
| PaDEL | 2D | naaaC | Count of atom-type E-State: ::C: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naaCH | Count of atom-type E-State: :CH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naaN | Count of atom-type E-State: :N: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naaNH | Count of atom-type E-State: :NH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naaO | Count of atom-type E-State: :O: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naaS | Count of atom-type E-State: aSa | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naasC | Count of atom-type E-State: :C:- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naaSe | Count of atom-type E-State: aSea | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naasN | Count of atom-type E-State: :N:- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | naOm | Count of atom-type E-State: :O-0.5 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nAtom | Number of atoms | Atom Count descriptor | 24 |
| PaDEL | 2D | nAtomLAC | Number of atoms in the longest aliphatic chain | Longest Aliphatic Chain descriptor | 3 |
| PaDEL | 2D | nAtomLC | Number of atoms in the largest chain | Largest Chain descriptor | 3 |
| PaDEL | 2D | nAtomP | Number of atoms in the largest pi system | Largest Pi System descriptor | 8 |
| PaDEL | 2D | nBonds | Number of bonds | PaDEL Bond Count descriptor | 12 |
| PaDEL | 2D | nBonds2 | Total number of bonds (including bonds to hydrogens) | PaDEL Bond Count descriptor | 24 |
| PaDEL | 2D | nBondsD | Number of double bonds | PaDEL Bond Count descriptor | 4 |
| PaDEL | 2D | nBondsD2 | Total number of double bonds | PaDEL Bond Count descriptor | 4 |
| PaDEL | 2D | nBondsM | Total number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5). | PaDEL Bond Count descriptor | 4 |
| PaDEL | 2D | nBondsS | Number of single bonds (including bonds with hydrogen) | PaDEL Bond Count descriptor | 20 |
| PaDEL | 2D | nBondsS2 | Total number of single bonds | PaDEL Bond Count descriptor | 20 |
| PaDEL | 2D | nBondsS3 | Total number of single bonds | PaDEL Bond Count descriptor | 8 |
| PaDEL | 2D | nC | Number of carbon atoms | Atom Count descriptor | 10 |
| 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 | nHBDon | Number of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm) | PaDEL HBond Donor Count descriptor | 1 |
| PaDEL | 2D | nHBDon_Lipinski | Number of hydrogen bond donors (using Lipinski's definition: Any OH or NH. Each available hydrogen atom is counted as one hydrogen bond donor) | PaDEL HBond Donor Count descriptor | 1 |
| PaDEL | 2D | nHBint10 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 10 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBint2 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBint3 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBint4 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBint5 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 5 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBint6 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 6 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBint7 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 7 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBint8 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 8 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHBint9 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 9 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHCHnX | Count of atom-type H E-State: CHnX | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHCsats | Count of atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHCsatu | Count of atom-type H E-State: HÂ on C sp3 bonded to unsaturated C | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHdCH2 | Count of atom-type H E-State: =CH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHdNH | Count of atom-type H E-State: =NH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHdsCH | Count of atom-type H E-State: =CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHeavyAtom | Number of heavy atoms (i.e. not hydrogen) | Atom Count descriptor | 12 |
| PaDEL | 2D | nHmisc | Count of atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | NA |
| RDKit | 1D | NHOHCount | Number of NHs or OHs | Constitutional descriptor | 1 |
| PaDEL | 2D | nHother | Count of atom-type H E-State: HÂ on aaCH, dCH2 or dsCH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHsNH2 | Count of atom-type H E-State: -NH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHsNH3p | Count of atom-type H E-State: -NH3+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHsOH | Count of atom-type H E-State: -OH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHsSH | Count of atom-type H E-State: -SH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHssNH | Count of atom-type H E-State: -NH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHssNH2p | Count of atom-type H E-State: -NH2-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHsssNHp | Count of atom-type H E-State: >NH-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nHtCH | Count of atom-type H E-State: #CH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nO | Number of oxygen atoms | Atom Count descriptor | 2 |
| RDKit | 1D | NOCount | Number of Nitrogens and Oxygens | Constitutional descriptor | 2 |
| RDKit | 3D | NPR1 | Normalized principal moments ratio 1 | Geometrical descriptor | 0.272937927656224 |
| RDKit | 3D | NPR2 | Normalized principal moments ratio 2 | Geometrical descriptor | 0.794102023519261 |
| PaDEL | 2D | nRing | Number of rings | Ring Count descriptor | 1 |
| PaDEL | 2D | nRotB | Number of rotatable bonds, excluding terminal bonds | PaDEL Rotatable Bonds Count descriptor | 3 |
| PaDEL | 2D | nRotBt | Number of rotatable bonds, including terminal bonds | PaDEL Rotatable Bonds Count descriptor | 5 |
| PaDEL | 2D | nsAsH2 | Count of atom-type E-State: -AsH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsBH2 | Count of atom-type E-State: -BH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsBr | Count of atom-type E-State: -Br | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsCH3 | Count of atom-type E-State: -CH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsCl | Count of atom-type E-State: -Cl | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsF | Count of atom-type E-State: -F | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsGeH3 | Count of atom-type E-State: -GeH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsI | Count of atom-type E-State: -I | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsLi | Count of atom-type E-State: -Li | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nSm | Count of atom-type E-State: -S- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsNH2 | Count of atom-type E-State: -NH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsNH3p | Count of atom-type E-State: -NH3+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsOH | Count of atom-type E-State: -OH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsOm | Count of atom-type E-State: -O- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsPbH3 | Count of atom-type E-State: -PbH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsPH2 | Count of atom-type E-State: -PH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssAsH | Count of atom-type E-State: -AsH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssBe | Count of atom-type E-State: -Be- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssBH | Count of atom-type E-State: -BH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssCH2 | Count of atom-type E-State: -CH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsSeH | Count of atom-type E-State: -SeH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssGeH2 | Count of atom-type E-State: -GeH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsSH | Count of atom-type E-State: -SH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsSiH3 | Count of atom-type E-State: -SiH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssNH | Count of atom-type E-State: -NH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssNH2p | Count of atom-type E-State: -NH2-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsSnH3 | Count of atom-type E-State: -SnH3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssO | Count of atom-type E-State: -O- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssPbH2 | Count of atom-type E-State: -PbH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssPH | Count of atom-type E-State: -PH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssS | Count of atom-type E-State: -S- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssAs | Count of atom-type E-State: >As- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssB | Count of atom-type E-State: -B< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssCH | Count of atom-type E-State: >CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssSe | Count of atom-type E-State: -Se- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssGeH | Count of atom-type E-State: >GeH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssSiH2 | Count of atom-type E-State: -SiH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssN | Count of atom-type E-State: >N- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssSnH2 | Count of atom-type E-State: -SnH2- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssNHp | Count of atom-type E-State: >NH-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssP | Count of atom-type E-State: >P- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssPbH | Count of atom-type E-State: >PbH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssBem | Count of atom-type E-State: >Be<-2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssBm | Count of atom-type E-State: >B<- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssC | Count of atom-type E-State: >C< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssGe | Count of atom-type E-State: >Ge< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssSiH | Count of atom-type E-State: >SiH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssSnH | Count of atom-type E-State: >SnH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssNp | Count of atom-type E-State: >N<+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssPb | Count of atom-type E-State: >Pb< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssssAs | Count of atom-type E-State: ->As< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssSi | Count of atom-type E-State: >Si< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssSn | Count of atom-type E-State: >Sn< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nsssssP | Count of atom-type E-State: ->P< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssssS | Count of atom-type E-State: >S<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nssssssSe | Count of atom-type E-State: >Se<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nT6Ring | Number of 6-membered rings (includes counts from fused rings) | Ring Count descriptor | 1 |
| PaDEL | 2D | ntCH | Count of atom-type E-State: #CH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | ntN | Count of atom-type E-State: #N | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | nTRing | Number of rings (includes counts from fused rings) | Ring Count descriptor | 1 |
| PaDEL | 2D | ntsC | Count of atom-type E-State: #C- | Electrotopological State Atom Type descriptor | NA |
| RDKit | 1D | NumAromaticCarbocycles | The number of aromatic carbocycles for a molecule | Constitutional descriptor | 1 |
| RDKit | 1D | NumAromaticRings | The number of aromatic rings for a molecule | Constitutional descriptor | 1 |
| RDKit | 1D | NumHAcceptors | Number of Hydrogen Bond Acceptors | Constitutional descriptor | 2 |
| RDKit | 1D | NumHDonors | Number of Hydrogen Bond Donors | Constitutional descriptor | 1 |
| 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 | 64 |
| 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 | 0.651166803066392 |
| PaDEL | 3D | P1i | 1st component shape directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.641911090907977 |
| PaDEL | 3D | P1m | 1st component shape directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.720729401215266 |
| PaDEL | 3D | P1p | 1st component shape directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.660751562727447 |
| PaDEL | 3D | P1s | 1st component shape directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.650577745013891 |
| PaDEL | 3D | P1u | 1st component shape directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.644240019825914 |
| PaDEL | 3D | P1v | 1st component shape directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.678215845034463 |
| PaDEL | 3D | P2e | 2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.289123939472707 |
| PaDEL | 3D | P2i | 2nd component shape directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.296071352859353 |
| PaDEL | 3D | P2m | 2nd component shape directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.239648874345248 |
| PaDEL | 3D | P2p | 2nd component shape directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.285059860074659 |
| PaDEL | 3D | P2s | 2nd component shape directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.289923204312704 |
| PaDEL | 3D | P2u | 2nd component shape directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.294774598025735 |
| PaDEL | 3D | P2v | 2nd component shape directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.271946331667624 |
| RDKit | 3D | PBF | Plane of Best Fit | Geometrical descriptor | 0.427299298957711 |
| RDKit | 2D | PEOE_VSA1 | MOE Charge VSA Descriptor 1 | MOE-type descriptor | 9.84339034864076 |
| RDKit | 2D | PEOE_VSA11 | MOE Charge VSA Descriptor 11 | MOE-type descriptor | 11.4990236665678 |
| RDKit | 2D | PEOE_VSA5 | MOE Charge VSA Descriptor 5 | MOE-type descriptor | 6.5789356835985 |
| RDKit | 2D | PEOE_VSA6 | MOE Charge VSA Descriptor 6 | MOE-type descriptor | 12.1423871752955 |
| RDKit | 2D | PEOE_VSA7 | MOE Charge VSA Descriptor 7 | MOE-type descriptor | 24.1170072515462 |
| RDKit | 2D | PEOE_VSA9 | MOE Charge VSA Descriptor 9 | MOE-type descriptor | 7.10979754127753 |
| PaDEL | 2D | PetitjeanNumber | Petitjean number | Petitjean Number descriptor | 0.428571428571429 |
| PaDEL | 2D | piPC1 | Conventional bond order ID number of order 1 | Path Count descriptor | 2.83321334405622 |
| PaDEL | 2D | piPC2 | Conventional bond order ID number of order 2 | Path Count descriptor | 3.25809653802148 |
| PaDEL | 2D | piPC3 | Conventional bond order ID number of order 3 | Path Count descriptor | 3.71357206670431 |
| PaDEL | 2D | piPC4 | Conventional bond order ID number of order 4 | Path Count descriptor | 4.11087386417331 |
| PaDEL | 2D | piPC5 | Conventional bond order ID number of order 5 | Path Count descriptor | 4.51085950651685 |
| PaDEL | 2D | piPC6 | Conventional bond order ID number of order 6 | Path Count descriptor | 4.39444915467244 |
| PaDEL | 2D | piPC7 | Conventional bond order ID number of order 7 | Path Count descriptor | 4.23410650459726 |
| PaDEL | 2D | piPC8 | Conventional bond order ID number of order 8 | Path Count descriptor | 3.71357206670431 |
| PaDEL | 2D | piPC9 | Conventional bond order ID number of order 9 | Path Count descriptor | 2.19722457733622 |
| RDKit | 3D | PMI1 | First Principal moment of Inertia | Geometrical descriptor | 264.566869479423 |
| RDKit | 3D | PMI2 | Second Principal moment of Inertia | Geometrical descriptor | 769.746763353412 |
| RDKit | 3D | PMI3 | Third Principal moment of Inertia | Geometrical descriptor | 969.329809716499 |
| PaDEL | 3D | PNSA.1 | Partial negative surface area -- sum of surface area on negative parts of molecule | CPSA descriptor | 139.898041563774 |
| PaDEL | 3D | PNSA.2 | Partial negative surface area * total negative charge on the molecule | CPSA descriptor | -147.585774356716 |
| PaDEL | 3D | PNSA.3 | Charge weighted partial negative surface area | CPSA descriptor | -23.1047525618408 |
| PaDEL | 3D | PPSA.1 | Partial positive surface area -- sum of surface area on positive parts of molecule | CPSA descriptor | 349.115505016085 |
| PaDEL | 3D | PPSA.2 | Partial positive surface area * total positive charge on the molecule | CPSA descriptor | 368.300239029773 |
| PaDEL | 3D | PPSA.3 | Charge weighted partial positive surface area | CPSA descriptor | 26.0306283298397 |
| RDKit | 2D | qed | Quantitative estimation of drug-likeness | Topological descriptor | 0.693279663229388 |
| 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 | 3.27611940298507 |
| RDKit | 3D | RadiusOfGyration | Radius of gyration | Geometrical descriptor | 2.56636955073931 |
| PaDEL | 3D | RDF100e | Radial distribution function - 100 / weighted by relative Sanderson electronegativities | RDF descriptor | 2.21305006848021E-107 |
| PaDEL | 3D | RDF100i | Radial distribution function - 100 / weighted by relative first ionization potential | RDF descriptor | 3.62243631384749E-107 |
| PaDEL | 3D | RDF100m | Radial distribution function - 100 / weighted by relative mass | RDF descriptor | 1.74938356161487E-109 |
| PaDEL | 3D | RDF100p | Radial distribution function - 100 / weighted by relative polarizabilities | RDF descriptor | 3.95978341760928E-108 |
| PaDEL | 3D | RDF100s | Radial distribution function - 100 / weighted by relative I-state | RDF descriptor | 6.5321039639279E-108 |
| PaDEL | 3D | RDF100u | Radial distribution function - 100 / unweighted | RDF descriptor | 2.48383253228358E-107 |
| PaDEL | 3D | RDF100v | Radial distribution function - 100 / weighted by relative van der Waals volumes | RDF descriptor | 1.82299254938426E-108 |
| PaDEL | 3D | RDF105e | Radial distribution function - 105 / weighted by relative Sanderson electronegativities | RDF descriptor | 2.78651600477508E-186 |
| PaDEL | 3D | RDF105i | Radial distribution function - 105 / weighted by relative first ionization potential | RDF descriptor | 4.56111540745502E-186 |
| PaDEL | 3D | RDF105m | Radial distribution function - 105 / weighted by relative mass | RDF descriptor | 2.20269995801673E-188 |
| PaDEL | 3D | RDF105p | Radial distribution function - 105 / weighted by relative polarizabilities | RDF descriptor | 4.98587900281385E-187 |
| PaDEL | 3D | RDF105s | Radial distribution function - 105 / weighted by relative I-state | RDF descriptor | 8.22476296383108E-187 |
| PaDEL | 3D | RDF105u | Radial distribution function - 105 / unweighted | RDF descriptor | 3.12746611699677E-186 |
| PaDEL | 3D | RDF105v | Radial distribution function - 105 / weighted by relative van der Waals volumes | RDF descriptor | 2.29538318531287E-187 |
| PaDEL | 3D | RDF10e | Radial distribution function - 010 / weighted by relative Sanderson electronegativities | RDF descriptor | 5.74691362540473 |
| PaDEL | 3D | RDF10i | Radial distribution function - 010 / weighted by relative first ionization potential | RDF descriptor | 7.21669483940084 |
| PaDEL | 3D | RDF10m | Radial distribution function - 010 / weighted by relative mass | RDF descriptor | 0.511075979336872 |
| PaDEL | 3D | RDF10p | Radial distribution function - 010 / weighted by relative polarizabilities | RDF descriptor | 2.11593535426401 |
| PaDEL | 3D | RDF10s | Radial distribution function - 010 / weighted by relative I-state | RDF descriptor | 4.17421564062204 |
| PaDEL | 3D | RDF10u | Radial distribution function - 010 / unweighted | RDF descriptor | 5.78159098542272 |
| PaDEL | 3D | RDF10v | Radial distribution function - 010 / weighted by relative van der Waals volumes | RDF descriptor | 1.4946431924812 |
| PaDEL | 3D | RDF110e | Radial distribution function - 110 / weighted by relative Sanderson electronegativities | RDF descriptor | 6.76718031917921E-287 |
| PaDEL | 3D | RDF110i | Radial distribution function - 110 / weighted by relative first ionization potential | RDF descriptor | 1.10768753403683E-286 |
| PaDEL | 3D | RDF110m | Radial distribution function - 110 / weighted by relative mass | RDF descriptor | 5.34935660854059E-289 |
| PaDEL | 3D | RDF110p | Radial distribution function - 110 / weighted by relative polarizabilities | RDF descriptor | 1.21084329692821E-287 |
| PaDEL | 3D | RDF110s | Radial distribution function - 110 / weighted by relative I-state | RDF descriptor | 1.99742093579844E-287 |
| PaDEL | 3D | RDF110u | Radial distribution function - 110 / unweighted | RDF descriptor | 7.59519310837357E-287 |
| PaDEL | 3D | RDF110v | Radial distribution function - 110 / weighted by relative van der Waals volumes | RDF descriptor | 5.57444202366171E-288 |
| PaDEL | 3D | RDF15e | Radial distribution function - 015 / weighted by relative Sanderson electronegativities | RDF descriptor | 5.22293093755196 |
| PaDEL | 3D | RDF15i | Radial distribution function - 015 / weighted by relative first ionization potential | RDF descriptor | 5.11830639588841 |
| PaDEL | 3D | RDF15m | Radial distribution function - 015 / weighted by relative mass | RDF descriptor | 5.22067336270262 |
| PaDEL | 3D | RDF15p | Radial distribution function - 015 / weighted by relative polarizabilities | RDF descriptor | 4.47083372268817 |
| PaDEL | 3D | RDF15s | Radial distribution function - 015 / weighted by relative I-state | RDF descriptor | 4.99843256401228 |
| PaDEL | 3D | RDF15u | Radial distribution function - 015 / unweighted | RDF descriptor | 4.93204002460652 |
| PaDEL | 3D | RDF15v | Radial distribution function - 015 / weighted by relative van der Waals volumes | RDF descriptor | 4.67714655826148 |
| PaDEL | 3D | RDF20e | Radial distribution function - 020 / weighted by relative Sanderson electronegativities | RDF descriptor | 5.0403512130531 |
| PaDEL | 3D | RDF20i | Radial distribution function - 020 / weighted by relative first ionization potential | RDF descriptor | 6.24166073488482 |
| PaDEL | 3D | RDF20m | Radial distribution function - 020 / weighted by relative mass | RDF descriptor | 0.435111177805345 |
| PaDEL | 3D | RDF20p | Radial distribution function - 020 / weighted by relative polarizabilities | RDF descriptor | 1.47704106555677 |
| PaDEL | 3D | RDF20s | Radial distribution function - 020 / weighted by relative I-state | RDF descriptor | 3.18291623883471 |
| PaDEL | 3D | RDF20u | Radial distribution function - 020 / unweighted | RDF descriptor | 4.7510515283448 |
| PaDEL | 3D | RDF20v | Radial distribution function - 020 / weighted by relative van der Waals volumes | RDF descriptor | 1.1109354965464 |
| PaDEL | 3D | RDF25e | Radial distribution function - 025 / weighted by relative Sanderson electronegativities | RDF descriptor | 13.9495045282746 |
| PaDEL | 3D | RDF25i | Radial distribution function - 025 / weighted by relative first ionization potential | RDF descriptor | 16.6555382551969 |
| PaDEL | 3D | RDF25m | Radial distribution function - 025 / weighted by relative mass | RDF descriptor | 8.83133364005981 |
| PaDEL | 3D | RDF25p | Radial distribution function - 025 / weighted by relative polarizabilities | RDF descriptor | 8.80942782004902 |
| PaDEL | 3D | RDF25s | Radial distribution function - 025 / weighted by relative I-state | RDF descriptor | 11.1109961671843 |
| PaDEL | 3D | RDF25u | Radial distribution function - 025 / unweighted | RDF descriptor | 13.9916785955797 |
| PaDEL | 3D | RDF25v | Radial distribution function - 025 / weighted by relative van der Waals volumes | RDF descriptor | 8.59689860652409 |
| PaDEL | 3D | RDF30e | Radial distribution function - 030 / weighted by relative Sanderson electronegativities | RDF descriptor | 3.95718317741693 |
| PaDEL | 3D | RDF30i | Radial distribution function - 030 / weighted by relative first ionization potential | RDF descriptor | 5.3651524485332 |
| PaDEL | 3D | RDF30m | Radial distribution function - 030 / weighted by relative mass | RDF descriptor | 0.304567119468962 |
| PaDEL | 3D | RDF30p | Radial distribution function - 030 / weighted by relative polarizabilities | RDF descriptor | 1.06702859253338 |
| PaDEL | 3D | RDF30s | Radial distribution function - 030 / weighted by relative I-state | RDF descriptor | 2.67060915251433 |
| PaDEL | 3D | RDF30u | Radial distribution function - 030 / unweighted | RDF descriptor | 3.95430234328022 |
| PaDEL | 3D | RDF30v | Radial distribution function - 030 / weighted by relative van der Waals volumes | RDF descriptor | 0.751654736624711 |
| PaDEL | 3D | RDF35e | Radial distribution function - 035 / weighted by relative Sanderson electronegativities | RDF descriptor | 7.76314578428787 |
| PaDEL | 3D | RDF35i | Radial distribution function - 035 / weighted by relative first ionization potential | RDF descriptor | 9.97705144803827 |
| PaDEL | 3D | RDF35m | Radial distribution function - 035 / weighted by relative mass | RDF descriptor | 2.24021152203757 |
| PaDEL | 3D | RDF35p | Radial distribution function - 035 / weighted by relative polarizabilities | RDF descriptor | 3.30289583084895 |
| PaDEL | 3D | RDF35s | Radial distribution function - 035 / weighted by relative I-state | RDF descriptor | 5.74024518130923 |
| PaDEL | 3D | RDF35u | Radial distribution function - 035 / unweighted | RDF descriptor | 7.99075918222841 |
| PaDEL | 3D | RDF35v | Radial distribution function - 035 / weighted by relative van der Waals volumes | RDF descriptor | 2.74099232853357 |
| PaDEL | 3D | RDF40e | Radial distribution function - 040 / weighted by relative Sanderson electronegativities | RDF descriptor | 7.73509272891104 |
| PaDEL | 3D | RDF40i | Radial distribution function - 040 / weighted by relative first ionization potential | RDF descriptor | 10.1986967872395 |
| PaDEL | 3D | RDF40m | Radial distribution function - 040 / weighted by relative mass | RDF descriptor | 1.66150180306951 |
| PaDEL | 3D | RDF40p | Radial distribution function - 040 / weighted by relative polarizabilities | RDF descriptor | 3.16986356910921 |
| PaDEL | 3D | RDF40s | Radial distribution function - 040 / weighted by relative I-state | RDF descriptor | 5.3179841988385 |
| PaDEL | 3D | RDF40u | Radial distribution function - 040 / unweighted | RDF descriptor | 8.03929735537351 |
| PaDEL | 3D | RDF40v | Radial distribution function - 040 / weighted by relative van der Waals volumes | RDF descriptor | 2.49285423962431 |
| PaDEL | 3D | RDF45e | Radial distribution function - 045 / weighted by relative Sanderson electronegativities | RDF descriptor | 12.1830928419185 |
| PaDEL | 3D | RDF45i | Radial distribution function - 045 / weighted by relative first ionization potential | RDF descriptor | 14.5219445787695 |
| PaDEL | 3D | RDF45m | Radial distribution function - 045 / weighted by relative mass | RDF descriptor | 4.41442973683906 |
| PaDEL | 3D | RDF45p | Radial distribution function - 045 / weighted by relative polarizabilities | RDF descriptor | 6.2130754780909 |
| PaDEL | 3D | RDF45s | Radial distribution function - 045 / weighted by relative I-state | RDF descriptor | 9.93628267021286 |
| PaDEL | 3D | RDF45u | Radial distribution function - 045 / unweighted | RDF descriptor | 11.9088798991419 |
| PaDEL | 3D | RDF45v | Radial distribution function - 045 / weighted by relative van der Waals volumes | RDF descriptor | 5.54168512712872 |
| PaDEL | 3D | RDF50e | Radial distribution function - 050 / weighted by relative Sanderson electronegativities | RDF descriptor | 9.02384764604622 |
| PaDEL | 3D | RDF50i | Radial distribution function - 050 / weighted by relative first ionization potential | RDF descriptor | 12.0767143549516 |
| PaDEL | 3D | RDF50m | Radial distribution function - 050 / weighted by relative mass | RDF descriptor | 2.25220513455823 |
| PaDEL | 3D | RDF50p | Radial distribution function - 050 / weighted by relative polarizabilities | RDF descriptor | 3.77682193384147 |
| PaDEL | 3D | RDF50s | Radial distribution function - 050 / weighted by relative I-state | RDF descriptor | 5.03199672062582 |
| PaDEL | 3D | RDF50u | Radial distribution function - 050 / unweighted | RDF descriptor | 9.43757866140381 |
| PaDEL | 3D | RDF50v | Radial distribution function - 050 / weighted by relative van der Waals volumes | RDF descriptor | 3.05673823438128 |
| PaDEL | 3D | RDF55e | Radial distribution function - 055 / weighted by relative Sanderson electronegativities | RDF descriptor | 5.78774728438703 |
| PaDEL | 3D | RDF55i | Radial distribution function - 055 / weighted by relative first ionization potential | RDF descriptor | 7.59588522790855 |
| PaDEL | 3D | RDF55m | Radial distribution function - 055 / weighted by relative mass | RDF descriptor | 1.58769388423251 |
| PaDEL | 3D | RDF55p | Radial distribution function - 055 / weighted by relative polarizabilities | RDF descriptor | 2.19564910412628 |
| PaDEL | 3D | RDF55s | Radial distribution function - 055 / weighted by relative I-state | RDF descriptor | 3.8500464307993 |
| PaDEL | 3D | RDF55u | Radial distribution function - 055 / unweighted | RDF descriptor | 5.93592322374025 |
| PaDEL | 3D | RDF55v | Radial distribution function - 055 / weighted by relative van der Waals volumes | RDF descriptor | 1.82447760648809 |
| PaDEL | 3D | RDF60e | Radial distribution function - 060 / weighted by relative Sanderson electronegativities | RDF descriptor | 12.5627859415363 |
| PaDEL | 3D | RDF60i | Radial distribution function - 060 / weighted by relative first ionization potential | RDF descriptor | 15.8385879377546 |
| PaDEL | 3D | RDF60m | Radial distribution function - 060 / weighted by relative mass | RDF descriptor | 3.13344503990049 |
| PaDEL | 3D | RDF60p | Radial distribution function - 060 / weighted by relative polarizabilities | RDF descriptor | 4.76008317490571 |
| PaDEL | 3D | RDF60s | Radial distribution function - 060 / weighted by relative I-state | RDF descriptor | 9.25834674675852 |
| PaDEL | 3D | RDF60u | Radial distribution function - 060 / unweighted | RDF descriptor | 12.2692915923657 |
| PaDEL | 3D | RDF60v | Radial distribution function - 060 / weighted by relative van der Waals volumes | RDF descriptor | 4.06443955687149 |
| PaDEL | 3D | RDF65e | Radial distribution function - 065 / weighted by relative Sanderson electronegativities | RDF descriptor | 5.90796743143123 |
| PaDEL | 3D | RDF65i | Radial distribution function - 065 / weighted by relative first ionization potential | RDF descriptor | 8.0549425230607 |
| PaDEL | 3D | RDF65m | Radial distribution function - 065 / weighted by relative mass | RDF descriptor | 0.699720021663605 |
| PaDEL | 3D | RDF65p | Radial distribution function - 065 / weighted by relative polarizabilities | RDF descriptor | 1.83370114890154 |
| PaDEL | 3D | RDF65s | Radial distribution function - 065 / weighted by relative I-state | RDF descriptor | 3.88517248494796 |
| PaDEL | 3D | RDF65u | Radial distribution function - 065 / unweighted | RDF descriptor | 6.10916860970177 |
| PaDEL | 3D | RDF65v | Radial distribution function - 065 / weighted by relative van der Waals volumes | RDF descriptor | 1.30587766201195 |
| PaDEL | 3D | RDF70e | Radial distribution function - 070 / weighted by relative Sanderson electronegativities | RDF descriptor | 2.82209016188328 |
| PaDEL | 3D | RDF70i | Radial distribution function - 070 / weighted by relative first ionization potential | RDF descriptor | 4.35169704876387 |
| PaDEL | 3D | RDF70m | Radial distribution function - 070 / weighted by relative mass | RDF descriptor | 0.08133083726891 |
| PaDEL | 3D | RDF70p | Radial distribution function - 070 / weighted by relative polarizabilities | RDF descriptor | 0.665250885966317 |
| PaDEL | 3D | RDF70s | Radial distribution function - 070 / weighted by relative I-state | RDF descriptor | 1.07726027659681 |
| PaDEL | 3D | RDF70u | Radial distribution function - 070 / unweighted | RDF descriptor | 3.1046896241729 |
| PaDEL | 3D | RDF70v | Radial distribution function - 070 / weighted by relative van der Waals volumes | RDF descriptor | 0.372900906072853 |
| PaDEL | 3D | RDF75e | Radial distribution function - 075 / weighted by relative Sanderson electronegativities | RDF descriptor | 1.4388545343465 |
| PaDEL | 3D | RDF75i | Radial distribution function - 075 / weighted by relative first ionization potential | RDF descriptor | 2.04294651868203 |
| PaDEL | 3D | RDF75m | Radial distribution function - 075 / weighted by relative mass | RDF descriptor | 0.101018885094047 |
| PaDEL | 3D | RDF75p | Radial distribution function - 075 / weighted by relative polarizabilities | RDF descriptor | 0.249504618325744 |
| PaDEL | 3D | RDF75s | Radial distribution function - 075 / weighted by relative I-state | RDF descriptor | 1.13217643785898 |
| PaDEL | 3D | RDF75u | Radial distribution function - 075 / unweighted | RDF descriptor | 1.40553345906932 |
| PaDEL | 3D | RDF75v | Radial distribution function - 075 / weighted by relative van der Waals volumes | RDF descriptor | 0.18023269477933 |
| PaDEL | 3D | RDF80e | Radial distribution function - 080 / weighted by relative Sanderson electronegativities | RDF descriptor | 1.35632411650776 |
| PaDEL | 3D | RDF80i | Radial distribution function - 080 / weighted by relative first ionization potential | RDF descriptor | 1.62334580878325 |
| PaDEL | 3D | RDF80m | Radial distribution function - 080 / weighted by relative mass | RDF descriptor | 0.112977299683263 |
| PaDEL | 3D | RDF80p | Radial distribution function - 080 / weighted by relative polarizabilities | RDF descriptor | 0.21189397283191 |
| PaDEL | 3D | RDF80s | Radial distribution function - 080 / weighted by relative I-state | RDF descriptor | 1.60859645733056 |
| PaDEL | 3D | RDF80u | Radial distribution function - 080 / unweighted | RDF descriptor | 1.1132281571355 |
| PaDEL | 3D | RDF80v | Radial distribution function - 080 / weighted by relative van der Waals volumes | RDF descriptor | 0.203406701317774 |
| PaDEL | 3D | RDF85e | Radial distribution function - 085 / weighted by relative Sanderson electronegativities | RDF descriptor | 0.570740768843902 |
| PaDEL | 3D | RDF85i | Radial distribution function - 085 / weighted by relative first ionization potential | RDF descriptor | 0.934218396722771 |
| PaDEL | 3D | RDF85m | Radial distribution function - 085 / weighted by relative mass | RDF descriptor | 0.00451162191656 |
| PaDEL | 3D | RDF85p | Radial distribution function - 085 / weighted by relative polarizabilities | RDF descriptor | 0.102121947641602 |
| PaDEL | 3D | RDF85s | Radial distribution function - 085 / weighted by relative I-state | RDF descriptor | 0.16846153152402 |
| PaDEL | 3D | RDF85u | Radial distribution function - 085 / unweighted | RDF descriptor | 0.640574973579918 |
| PaDEL | 3D | RDF85v | Radial distribution function - 085 / weighted by relative van der Waals volumes | RDF descriptor | 0.047014578841537 |
| PaDEL | 3D | RDF90e | Radial distribution function - 090 / weighted by relative Sanderson electronegativities | RDF descriptor | 1.0015631782796E-14 |
| PaDEL | 3D | RDF90i | Radial distribution function - 090 / weighted by relative first ionization potential | RDF descriptor | 1.63941109118425E-14 |
| PaDEL | 3D | RDF90m | Radial distribution function - 090 / weighted by relative mass | RDF descriptor | 7.91720975930891E-17 |
| PaDEL | 3D | RDF90p | Radial distribution function - 090 / weighted by relative polarizabilities | RDF descriptor | 1.7920847438229E-15 |
| PaDEL | 3D | RDF90s | Radial distribution function - 090 / weighted by relative I-state | RDF descriptor | 2.95624346694391E-15 |
| PaDEL | 3D | RDF90u | Radial distribution function - 090 / unweighted | RDF descriptor | 1.12411157830542E-14 |
| PaDEL | 3D | RDF90v | Radial distribution function - 090 / weighted by relative van der Waals volumes | RDF descriptor | 8.25034298928088E-16 |
| PaDEL | 3D | RDF95e | Radial distribution function - 095 / weighted by relative Sanderson electronegativities | RDF descriptor | 3.38997770684022E-50 |
| PaDEL | 3D | RDF95i | Radial distribution function - 095 / weighted by relative first ionization potential | RDF descriptor | 5.54889314222547E-50 |
| PaDEL | 3D | RDF95m | Radial distribution function - 095 / weighted by relative mass | RDF descriptor | 2.67972756651628E-52 |
| PaDEL | 3D | RDF95p | Radial distribution function - 095 / weighted by relative polarizabilities | RDF descriptor | 6.06564564480439E-51 |
| PaDEL | 3D | RDF95s | Radial distribution function - 095 / weighted by relative I-state | RDF descriptor | 1.00059583521692E-50 |
| PaDEL | 3D | RDF95u | Radial distribution function - 095 / unweighted | RDF descriptor | 3.80476566341235E-50 |
| PaDEL | 3D | RDF95v | Radial distribution function - 095 / weighted by relative van der Waals volumes | RDF descriptor | 2.79248273239134E-51 |
| PaDEL | 3D | RHSA | THSA / total molecular surface area | CPSA descriptor | 0.822452717601621 |
| RDKit | 1D | RingCount | The number of rings for a molecule | Constitutional descriptor | 1 |
| PaDEL | 3D | RNCG | Relative negative charge -- most negative charge / total negative charge | CPSA descriptor | 0.339112737869686 |
| PaDEL | 3D | RNCS | Relative negative charge surface area -- most negative surface area * RNCG | CPSA descriptor | 9.76377876765378 |
| PaDEL | 2D | RotBFrac | Fraction of rotatable bonds, excluding terminal bonds | PaDEL Rotatable Bonds Count descriptor | 0.25 |
| PaDEL | 2D | RotBtFrac | Fraction of rotatable bonds, including terminal bonds | PaDEL Rotatable Bonds Count descriptor | 0.416666666666667 |
| PaDEL | 3D | RPCG | Relative positive charge -- most positive charge / total positive charge | CPSA descriptor | 0.206555322069732 |
| PaDEL | 3D | RPCS | Relative positive charge surface area -- most positive surface area * RPCG | CPSA descriptor | 7.62180391082552 |
| PaDEL | 3D | RPSA | TPSA / total molecular surface area | CPSA descriptor | 0.177547282398379 |
| 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 | 23.36 |
| Pybel | 1D | sbonds | Number of single bonds | Constitutional descriptor | 17 |
| PaDEL | 2D | SC.3 | Simple cluster, order 3 | ChiCluster descriptor | NA |
| PaDEL | 2D | SC.4 | Simple cluster, order 4 | ChiCluster descriptor | NA |
| PaDEL | 2D | SC.5 | Simple cluster, order 5 | ChiCluster descriptor | NA |
| PaDEL | 2D | SC.6 | Simple cluster, order 6 | ChiCluster descriptor | NA |
| PaDEL | 2D | SCH.3 | Simple chain, order 3 | ChiChain descriptor | NA |
| PaDEL | 2D | SCH.4 | Simple chain, order 4 | ChiChain descriptor | NA |
| PaDEL | 2D | SCH.5 | Simple chain, order 5 | ChiChain descriptor | NA |
| PaDEL | 2D | SCH.6 | Simple chain, order 6 | ChiChain descriptor | NA |
| PaDEL | 2D | SCH.7 | Simple chain, order 7 | ChiChain descriptor | NA |
| PaDEL | 2D | SdCH2 | Sum of atom-type E-State: =CH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SddC | Sum of atom-type E-State: =C= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SddsAs | Sum of atom-type E-State: -=As= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SddsN | Sum of atom-type E-State: -N<< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SddsP | Sum of atom-type E-State: -=P= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SddssS | Sum of atom-type E-State: >S== | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SddssSe | Sum of atom-type E-State: -=Se=- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdNH | Sum of atom-type E-State: =NH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdO | Sum of atom-type E-State: =O | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdS | Sum of atom-type E-State: =S | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdsCH | Sum of atom-type E-State: =CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdSe | Sum of atom-type E-State: =Se | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdsN | Sum of atom-type E-State: =N- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdssC | Sum of atom-type E-State: =C< | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdssS | Sum of atom-type E-State: >S= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdsssAs | Sum of atom-type E-State: ->As= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdssSe | Sum of atom-type E-State: >Se= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SdsssP | Sum of atom-type E-State: ->P= | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHaaCH | Sum of atom-type H E-State: :CH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHaaNH | Sum of atom-type H E-State: :NH: | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHAvin | Sum of atom-type H E-State: HÂ on C vinyl bonded to C aromatic | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBa | Sum of E-States for (strong) hydrogen bond acceptors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBd | Sum of E-States for (strong) hydrogen bond donors | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint10 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 10 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint2 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint3 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint4 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint5 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 5 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint6 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 6 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint7 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 7 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint8 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 8 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHBint9 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 9 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHCHnX | Sum of atom-type H E-State: CHnX | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHCsats | Sum of atom-type H E-State: H on C sp3 bonded to saturated C | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHCsatu | Sum of atom-type H E-State: HÂ on C sp3 bonded to unsaturated C | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHdCH2 | Sum of atom-type H E-State: =CH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHdNH | Sum of atom-type H E-State: =NH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHdsCH | Sum of atom-type H E-State: =CH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHmisc | Sum of atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHother | Sum of atom-type H E-State: HÂ on aaCH, dCH2 or dsCH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHsNH2 | Sum of atom-type H E-State: -NH2 | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHsNH3p | Sum of atom-type H E-State: -NH3+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHsOH | Sum of atom-type H E-State: -OH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHsSH | Sum of atom-type H E-State: -SH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHssNH | Sum of atom-type H E-State: -NH- | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHssNH2p | Sum of atom-type H E-State: -NH2-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHsssNHp | Sum of atom-type H E-State: >NH-+ | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | SHtCH | Sum of atom-type H E-State: #CH | Electrotopological State Atom Type descriptor | NA |
| PaDEL | 2D | Si | Sum of first first ionization potentials (scaled on carbon atom) | Constitutional descriptor | 181.449350898204 |
| PaDEL | 2D | SIC0 | Structural information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 0.288990632009699 |
| PaDEL | 2D | SIC1 | Structural information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 0.692161213826729 |
| PaDEL | 2D | SIC2 | Structural information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 0.877227503658227 |
| PaDEL | 2D | SIC3 | Structural information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 0.902263036498191 |
| PaDEL | 2D | SIC4 | Structural information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 0.902263036498192 |
| PaDEL | 2D | SIC5 | Structural information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 0.920438394163652 |
| RDKit | 2D | SlogP_VSA1 | MOE logP VSA Descriptor 1 | MOE-type descriptor | 4.73686295380005 |
| RDKit | 2D | SlogP_VSA11 | MOE logP VSA Descriptor 11 | MOE-type descriptor | 11.4990236665678 |
| RDKit | 2D | SlogP_VSA2 | MOE logP VSA Descriptor 2 | MOE-type descriptor | 12.2163249361182 |
| RDKit | 2D | SlogP_VSA3 | MOE logP VSA Descriptor 3 | MOE-type descriptor | 6.42082162292601 |
| RDKit | 2D | SlogP_VSA5 | MOE logP VSA Descriptor 5 | MOE-type descriptor | 5.563451491697 |
| RDKit | 2D | SlogP_VSA6 | MOE logP VSA Descriptor 6 | MOE-type descriptor | 30.8540569958172 |
| 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 | 9.84339034864076 |
| RDKit | 2D | SMR_VSA5 | MOE MR VSA Descriptor 5 | MOE-type descriptor | 6.42082162292601 |
| RDKit | 2D | SMR_VSA6 | MOE MR VSA Descriptor 6 | MOE-type descriptor | 7.10979754127753 |
| RDKit | 2D | SMR_VSA7 | MOE MR VSA Descriptor 7 | MOE-type descriptor | 36.4175084875142 |
| RDKit | 2D | SMR_VSA9 | MOE MR VSA Descriptor 9 | MOE-type descriptor | 11.4990236665678 |
| PaDEL | 2D | Sp | Sum of atomic polarizabilities (scaled on carbon atom) | Constitutional descriptor | 15.7518059880239 |
| 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 | 70.8414758280512 |
| PaDEL | 2D | SpAD_Dt | Spectral absolute deviation from detour matrix | Detour Matrix descriptor | 112.327875666939 |
| 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 | 51.4307631374614 |
| PaDEL | 2D | SpDiam_Dt | Spectral diameter from detour matrix | Detour Matrix descriptor | 77.1193328714002 |
| 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 | 23.0509803921569 |
| RDKit | 3D | SpherocityIndex | Molecular spherocity Index | Geometrical descriptor | 0.098691829730627 |
| PaDEL | 2D | SpMAD_D | Spectral mean absolute deviation from topological distance matrix | Topological Distance Matrix descriptor | 5.90345631900427 |
| PaDEL | 2D | SpMAD_Dt | Spectral mean absolute deviation from detour matrix | Detour Matrix descriptor | 9.36065630557821 |
| 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 | 35.4207379140256 |
| PaDEL | 2D | SpMax_Dt | Leading eigenvalue from detour matrix | Detour Matrix descriptor | 56.1639378334693 |
| PaDEL | 2D | SpMax_Dze | Leading eigenvalue from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMax_Dzi | Leading eigenvalue from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMax_Dzm | Leading eigenvalue from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMax_Dzp | Leading eigenvalue from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMax_Dzs | Leading eigenvalue from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMax_Dzv | Leading eigenvalue from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMax_DzZ | Leading eigenvalue from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| PaDEL | 2D | SpMax1_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax1_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax1_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax1_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax1_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax1_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax2_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax2_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax2_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax2_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax2_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax2_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax3_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax3_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax3_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax3_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax3_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax3_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax4_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax4_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax4_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax4_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax4_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax4_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax5_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax5_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax5_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax5_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax5_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax5_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax6_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax6_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax6_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax6_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax6_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax6_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax7_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax7_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax7_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax7_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax7_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax7_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax8_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax8_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax8_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax8_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax8_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMax8_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin1_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin1_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin1_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin1_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin1_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin1_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin2_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin2_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin2_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin2_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin2_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin2_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin3_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin3_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin3_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin3_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin3_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin3_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin4_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin4_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin4_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin4_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin4_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin4_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin5_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin5_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin5_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin5_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin5_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin5_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin6_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin6_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin6_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin6_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin6_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin6_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin7_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin7_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin7_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin7_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin7_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin7_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin8_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin8_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin8_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin8_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin8_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SpMin8_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | NA |
| PaDEL | 2D | SRW10 | Self-returning walk count of order 10 | WalkCount descriptor | 9.03895875522056 |
| PaDEL | 2D | SRW2 | Self-returning walk count of order 2 | WalkCount descriptor | 3.2188758248682 |
| PaDEL | 2D | SRW4 | Self-returning walk count of order 4 | WalkCount descriptor | 4.44265125649032 |
| PaDEL | 2D | SRW6 | Self-returning walk count of order 6 | WalkCount descriptor | 5.88887795833288 |
| PaDEL | 2D | SRW8 | Self-returning walk count of order 8 | WalkCount descriptor | 7.43897159239586 |
| 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 | 23.9883466860889 |
| 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 | 14.680565031549 |
| 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 | 9.66858473939307 |
| PaDEL | 3D | TDB1i | 3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation 3D descriptor | 177.683036389096 |
| PaDEL | 3D | TDB1m | 3D topological distance based autocorrelation - lag 1 / weighted by mass | Auto correlation 3D descriptor | 116.310174764554 |
| PaDEL | 3D | TDB1p | 3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation 3D descriptor | 2.28628157624846 |
| PaDEL | 3D | TDB1r | 3D topological distance based autocorrelation - lag 1 / weighted by covalent radius | Auto correlation 3D descriptor | 0.509050887397056 |
| PaDEL | 3D | TDB1s | 3D topological distance based autocorrelation - lag 1 / weighted by I-state | Auto correlation 3D descriptor | 4.4491383351944 |
| PaDEL | 3D | TDB1u | 3D topological distance based autocorrelation - lag 1 / unweighted | Auto correlation 3D descriptor | 1.24268545641572 |
| PaDEL | 3D | TDB1v | 3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 337.230767453933 |
| PaDEL | 3D | TDB2e | 3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 16.9677184315496 |
| PaDEL | 3D | TDB2i | 3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation 3D descriptor | 330.722981619619 |
| PaDEL | 3D | TDB2m | 3D topological distance based autocorrelation - lag 2 / weighted by mass | Auto correlation 3D descriptor | 163.431772847969 |
| PaDEL | 3D | TDB2p | 3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation 3D descriptor | 3.43770683752058 |
| PaDEL | 3D | TDB2r | 3D topological distance based autocorrelation - lag 2 / weighted by covalent radius | Auto correlation 3D descriptor | 0.777895289626428 |
| PaDEL | 3D | TDB2s | 3D topological distance based autocorrelation - lag 2 / weighted by I-state | Auto correlation 3D descriptor | 6.9709870581624 |
| PaDEL | 3D | TDB2u | 3D topological distance based autocorrelation - lag 2 / unweighted | Auto correlation 3D descriptor | 2.19802522147404 |
| PaDEL | 3D | TDB2v | 3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 492.895241637249 |
| PaDEL | 3D | TDB3e | 3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 23.8193511725805 |
| PaDEL | 3D | TDB3i | 3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation 3D descriptor | 469.215999884017 |
| PaDEL | 3D | TDB3m | 3D topological distance based autocorrelation - lag 3 / weighted by mass | Auto correlation 3D descriptor | 207.66419820905 |
| PaDEL | 3D | TDB3p | 3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation 3D descriptor | 4.45042675602873 |
| PaDEL | 3D | TDB3r | 3D topological distance based autocorrelation - lag 3 / weighted by covalent radius | Auto correlation 3D descriptor | 1.02408402994005 |
| PaDEL | 3D | TDB3s | 3D topological distance based autocorrelation - lag 3 / weighted by I-state | Auto correlation 3D descriptor | 10.7596041464483 |
| PaDEL | 3D | TDB3u | 3D topological distance based autocorrelation - lag 3 / unweighted | Auto correlation 3D descriptor | 3.08877077864229 |
| PaDEL | 3D | TDB3v | 3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 622.376614889656 |
| PaDEL | 3D | TDB4e | 3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 29.4707313046094 |
| PaDEL | 3D | TDB4i | 3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation 3D descriptor | 610.300626752126 |
| PaDEL | 3D | TDB4m | 3D topological distance based autocorrelation - lag 4 / weighted by mass | Auto correlation 3D descriptor | 188.225165343871 |
| PaDEL | 3D | TDB4p | 3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation 3D descriptor | 4.81298547033064 |
| PaDEL | 3D | TDB4r | 3D topological distance based autocorrelation - lag 4 / weighted by covalent radius | Auto correlation 3D descriptor | 1.11545309265503 |
| PaDEL | 3D | TDB4s | 3D topological distance based autocorrelation - lag 4 / weighted by I-state | Auto correlation 3D descriptor | 11.37704318139 |
| PaDEL | 3D | TDB4u | 3D topological distance based autocorrelation - lag 4 / unweighted | Auto correlation 3D descriptor | 3.8791817869633 |
| PaDEL | 3D | TDB4v | 3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 640.262201436266 |
| PaDEL | 3D | TDB5e | 3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 35.7329494686526 |
| PaDEL | 3D | TDB5i | 3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation 3D descriptor | 759.260744669365 |
| PaDEL | 3D | TDB5m | 3D topological distance based autocorrelation - lag 5 / weighted by mass | Auto correlation 3D descriptor | 177.447840162595 |
| PaDEL | 3D | TDB5p | 3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation 3D descriptor | 5.32233454384068 |
| PaDEL | 3D | TDB5r | 3D topological distance based autocorrelation - lag 5 / weighted by covalent radius | Auto correlation 3D descriptor | 1.23613688876506 |
| PaDEL | 3D | TDB5s | 3D topological distance based autocorrelation - lag 5 / weighted by I-state | Auto correlation 3D descriptor | 12.9695645661861 |
| PaDEL | 3D | TDB5u | 3D topological distance based autocorrelation - lag 5 / unweighted | Auto correlation 3D descriptor | 4.72456912198047 |
| PaDEL | 3D | TDB5v | 3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 677.896305448961 |
| PaDEL | 3D | TDB6e | 3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 41.8114722507084 |
| PaDEL | 3D | TDB6i | 3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation 3D descriptor | 919.061852494319 |
| PaDEL | 3D | TDB6m | 3D topological distance based autocorrelation - lag 6 / weighted by mass | Auto correlation 3D descriptor | 164.881536074862 |
| PaDEL | 3D | TDB6p | 3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation 3D descriptor | 5.5410890106988 |
| PaDEL | 3D | TDB6r | 3D topological distance based autocorrelation - lag 6 / weighted by covalent radius | Auto correlation 3D descriptor | 1.30938288906874 |
| PaDEL | 3D | TDB6s | 3D topological distance based autocorrelation - lag 6 / weighted by I-state | Auto correlation 3D descriptor | 15.287647210265 |
| PaDEL | 3D | TDB6u | 3D topological distance based autocorrelation - lag 6 / unweighted | Auto correlation 3D descriptor | 5.6161441544436 |
| PaDEL | 3D | TDB6v | 3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 670.034406426081 |
| PaDEL | 3D | TDB7e | 3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 47.5967148011596 |
| PaDEL | 3D | TDB7i | 3D topological distance based autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation 3D descriptor | 1119.35836408147 |
| PaDEL | 3D | TDB7m | 3D topological distance based autocorrelation - lag 7 / weighted by mass | Auto correlation 3D descriptor | 129.916827792951 |
| PaDEL | 3D | TDB7p | 3D topological distance based autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation 3D descriptor | 4.9978763346914 |
| PaDEL | 3D | TDB7r | 3D topological distance based autocorrelation - lag 7 / weighted by covalent radius | Auto correlation 3D descriptor | 1.21471773838261 |
| PaDEL | 3D | TDB7s | 3D topological distance based autocorrelation - lag 7 / weighted by I-state | Auto correlation 3D descriptor | 16.8941532035503 |
| PaDEL | 3D | TDB7u | 3D topological distance based autocorrelation - lag 7 / unweighted | Auto correlation 3D descriptor | 6.48779868568697 |
| PaDEL | 3D | TDB7v | 3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 568.159148474723 |
| PaDEL | 3D | TDB8e | 3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 50.7737272936629 |
| PaDEL | 3D | TDB8i | 3D topological distance based autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation 3D descriptor | 1156.13809046984 |
| PaDEL | 3D | TDB8m | 3D topological distance based autocorrelation - lag 8 / weighted by mass | Auto correlation 3D descriptor | 63.7113729756902 |
| PaDEL | 3D | TDB8p | 3D topological distance based autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation 3D descriptor | 5.39305394396924 |
| PaDEL | 3D | TDB8r | 3D topological distance based autocorrelation - lag 8 / weighted by covalent radius | Auto correlation 3D descriptor | 1.29293434659214 |
| PaDEL | 3D | TDB8s | 3D topological distance based autocorrelation - lag 8 / weighted by I-state | Auto correlation 3D descriptor | 18.9261718262767 |
| PaDEL | 3D | TDB8u | 3D topological distance based autocorrelation - lag 8 / unweighted | Auto correlation 3D descriptor | 6.82631343288641 |
| PaDEL | 3D | TDB8v | 3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 558.55387220068 |
| PaDEL | 3D | TDB9e | 3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 47.6317026107197 |
| PaDEL | 3D | TDB9i | 3D topological distance based autocorrelation - lag 9 / weighted by first ionization potential | Auto correlation 3D descriptor | 1311.005403719 |
| PaDEL | 3D | TDB9m | 3D topological distance based autocorrelation - lag 9 / weighted by mass | Auto correlation 3D descriptor | 7.2035599627323 |
| PaDEL | 3D | TDB9p | 3D topological distance based autocorrelation - lag 9 / weighted by polarizabilities | Auto correlation 3D descriptor | 3.15215943118186 |
| PaDEL | 3D | TDB9r | 3D topological distance based autocorrelation - lag 9 / weighted by covalent radius | Auto correlation 3D descriptor | 0.725982359559819 |
| PaDEL | 3D | TDB9s | 3D topological distance based autocorrelation - lag 9 / weighted by I-state | Auto correlation 3D descriptor | 7.08967148007636 |
| PaDEL | 3D | TDB9u | 3D topological distance based autocorrelation - lag 9 / unweighted | Auto correlation 3D descriptor | 7.08967148007636 |
| PaDEL | 3D | TDB9v | 3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 220.373536385949 |
| PaDEL | 3D | Te | T total size index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 9.48191233876029 |
| PaDEL | 3D | THSA | Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 | CPSA descriptor | 402.190520328612 |
| PaDEL | 3D | Ti | T total size index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 9.825150940922 |
| PaDEL | 2D | TIC0 | Total information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 31.8002690597803 |
| PaDEL | 2D | TIC1 | Total information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 76.1647970363805 |
| PaDEL | 2D | TIC2 | Total information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 96.5293250129808 |
| PaDEL | 2D | TIC3 | Total information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 99.2842125151443 |
| PaDEL | 2D | TIC4 | Total information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 99.2842125151443 |
| PaDEL | 2D | TIC5 | Total information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 101.284212515144 |
| PaDEL | 3D | Tm | T total size index / weighted by relative mass | PaDEL WHIM descriptor | 7.2369044169977 |
| PaDEL | 2D | topoDiameter | Topological diameter | Topological descriptor | 7 |
| PaDEL | 2D | TopoPSA | Topological polar surface area | TPSA descriptor | 29.46 |
| PaDEL | 2D | topoRadius | Topological radius (minimum atom eccentricity) | Topological descriptor | 4 |
| PaDEL | 2D | topoShape | Petitjean topological shape index | Topological descriptor | 0.75 |
| PaDEL | 3D | Tp | T total size index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 8.16957905723955 |
| PaDEL | 2D | TPC | Total path count (up to order 10) | Path Count descriptor | 134 |
| PaDEL | 2D | TpiPC | Total conventional bond order | Path Count descriptor | 6.08677472691231 |
| Pybel | 2D | TPSA | Topological polar surface area | Molecular property descriptor | 29.46 |
| RDKit | 2D | TPSA | Topological polar surface area | Molecular property descriptor | 29.46 |
| PaDEL | 2D | TPSA | Topological polar surface area | Molecular property descriptor | 86.8230262512469 |
| PaDEL | 3D | Ts | T total size index / weighted by relative I-state | PaDEL WHIM descriptor | 9.513173381158 |
| PaDEL | 2D | TSRW | Total self-return walk count | WalkCount descriptor | 9.26908086699878 |
| PaDEL | 3D | Tu | T total size index / unweighted | PaDEL WHIM descriptor | 9.54533569753472 |
| PaDEL | 3D | Tv | T total size index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 7.78491346309981 |
| PaDEL | 2D | TWC | Total walk count (up to order 10) | WalkCount descriptor | 89.399383757765 |
| 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 | 165.294464856589 |
| PaDEL | 2D | VAdjMat | Vertex adjacency information (magnitude) | VAdjMa descriptor | 4.58496250072116 |
| PaDEL | 2D | VC.3 | Valence cluster, order 3 | ChiCluster descriptor | NA |
| PaDEL | 2D | VC.4 | Valence cluster, order 4 | ChiCluster descriptor | NA |
| PaDEL | 2D | VC.5 | Valence cluster, order 5 | ChiCluster descriptor | NA |
| PaDEL | 2D | VC.6 | Valence cluster, order 6 | ChiCluster descriptor | NA |
| PaDEL | 2D | VCH.3 | Valence chain, order 3 | ChiChain descriptor | NA |
| PaDEL | 2D | VCH.4 | Valence chain, order 4 | ChiChain descriptor | NA |
| PaDEL | 2D | VCH.5 | Valence chain, order 5 | ChiChain descriptor | NA |
| PaDEL | 2D | VCH.6 | Valence chain, order 6 | ChiChain descriptor | NA |
| PaDEL | 2D | VCH.7 | Valence chain, order 7 | ChiChain descriptor | NA |
| PaDEL | 3D | Ve | V total size index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 41.0392716829909 |
| PaDEL | 2D | VE1_D | Coefficient sum of the last eigenvector from topological distance matrix | Topological Distance Matrix descriptor | 0.144149532936361 |
| PaDEL | 2D | VE1_Dt | Coefficient sum of the last eigenvector from detour matrix | Detour Matrix descriptor | 0.046144492481631 |
| PaDEL | 2D | VE1_Dze | Coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE1_Dzi | Coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE1_Dzm | Coefficient sum of the last eigenvector from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE1_Dzp | Coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE1_Dzs | Coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE1_Dzv | Coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE1_DzZ | Coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE2_D | Average coefficient sum of the last eigenvector from topological distance matrix | Topological Distance Matrix descriptor | 0.01201246107803 |
| PaDEL | 2D | VE2_Dt | Average coefficient sum of the last eigenvector from detour matrix | Detour Matrix descriptor | 0.003845374373469 |
| PaDEL | 2D | VE2_Dze | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE2_Dzi | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE2_Dzm | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by mass | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE2_Dzp | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE2_Dzs | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE2_Dzv | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE2_DzZ | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | NA |
| PaDEL | 2D | VE3_D | Logarithmic coefficient sum of the last eigenvector from topological distance matrix | Topological Distance Matrix descriptor | -2.32428491403041 |
| PaDEL | 2D | VE3_Dt | Logarithmic coefficient sum of the last eigenvector from detour matrix | Detour Matrix descriptor | -3.69117319759731 |
| 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 | 44.9660122053547 |
| PaDEL | 3D | Vm | V total size index / weighted by relative mass | PaDEL WHIM descriptor | 20.8695352691052 |
| PaDEL | 3D | Vp | V total size index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 29.7265664137204 |
| 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 | 77.0773881527022 |
| PaDEL | 2D | VR1_Dt | Randic-like eigenvector-based index from detour matrix | Detour Matrix descriptor | 67.5791113904822 |
| 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 | 6.42311567939185 |
| PaDEL | 2D | VR2_Dt | Normalized Randic-like eigenvector-based index from detour matrix | Detour Matrix descriptor | 5.63159261587352 |
| 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 | 5.21377194969884 |
| PaDEL | 2D | VR3_Dt | Logarithmic Randic-like eigenvector-based index from detour matrix | Detour Matrix descriptor | 5.0559587186379 |
| 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 | 41.3094924200011 |
| RDKit | 2D | VSA_EState1 | VSA EState Descriptor 1 | MOE-type descriptor | 4.94765778533636 |
| RDKit | 2D | VSA_EState3 | VSA EState Descriptor 3 | MOE-type descriptor | 9.25235024565382 |
| RDKit | 2D | VSA_EState4 | VSA EState Descriptor 4 | MOE-type descriptor | 1.08300925925926 |
| RDKit | 2D | VSA_EState5 | VSA EState Descriptor 5 | MOE-type descriptor | 0.680242819349963 |
| RDKit | 2D | VSA_EState6 | VSA EState Descriptor 6 | MOE-type descriptor | 5.27203703703704 |
| RDKit | 2D | VSA_EState7 | VSA EState Descriptor 7 | MOE-type descriptor | 2.59966364323507 |
| RDKit | 2D | VSA_EState8 | VSA EState Descriptor 8 | MOE-type descriptor | 3.6305716175359 |
| RDKit | 2D | VSA_EState9 | VSA EState Descriptor 9 | MOE-type descriptor | 1.53446759259259 |
| PaDEL | 3D | Vu | V total size index / unweighted | PaDEL WHIM descriptor | 42.1384997566392 |
| PaDEL | 3D | Vv | V total size index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 26.1694807374192 |
| PaDEL | 3D | WNSA.1 | PNSA-1 * total molecular surface area /1000 | CPSA descriptor | 68.4120374646774 |
| PaDEL | 3D | WNSA.2 | PNSA-2 * total molecular surface area / 1000 | CPSA descriptor | -72.1714429429125 |
| PaDEL | 3D | WNSA.3 | PNSA-3 * total molecular surface area / 1000 | CPSA descriptor | -11.2985369931159 |
| PaDEL | 2D | WPATH | Weiner path number | Wiener Numbers descriptor | 204 |
| PaDEL | 2D | WPOL | Weiner polarity number | Wiener Numbers descriptor | 15 |
| PaDEL | 3D | WPSA.1 | PPSA-1 * total molecular surface area / 1000 | CPSA descriptor | 170.722211273934 |
| PaDEL | 3D | WPSA.2 | PPSA-2 * total molecular surface area /1000 | CPSA descriptor | 180.103806094159 |
| PaDEL | 3D | WPSA.3 | PPSA-3 * total molecular surface area / 1000 | CPSA descriptor | 12.729329879277 |
| PaDEL | 2D | WTPT.1 | Molecular ID | PaDEL Weighted Path descriptor | 23.4273320179813 |
| PaDEL | 2D | WTPT.2 | Molecular ID / number of atoms | PaDEL Weighted Path descriptor | 1.95227766816511 |
| PaDEL | 2D | WTPT.3 | Sum of path lengths starting from heteroatoms | PaDEL Weighted Path descriptor | 5.3044970966332 |
| PaDEL | 2D | WTPT.4 | Sum of path lengths starting from oxygens | PaDEL Weighted Path descriptor | 5.3044970966332 |
| PaDEL | 2D | XLogP | XLogP | XLogP descriptor | 2.223 |
| PaDEL | 2D | Zagreb | Sum of the squares of atom degree over all heavy atoms i | Zagreb Index descriptor | 54 |
| PaDEL | 2D | ZMIC0 | Z-modified information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 42.3558101468064 |
| PaDEL | 2D | ZMIC1 | Z-modified information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 24.6711749040436 |
| PaDEL | 2D | ZMIC2 | Z-modified information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 18.3461156275841 |
| PaDEL | 2D | ZMIC3 | Z-modified information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 19.5175442739884 |
| PaDEL | 2D | ZMIC4 | Z-modified information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 19.5175442739884 |
| PaDEL | 2D | ZMIC5 | Z-modified information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 17.7942359401743 |
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