Tetraethyl pyrophosphate
| Tool | Type | Descriptor | Description | Descriptor class | Result |
|---|---|---|---|---|---|
| PaDEL | 2D | AATS0e | Average Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 8.12988837837838 |
| PaDEL | 2D | AATS0i | Average Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 168.40022227391 |
| PaDEL | 2D | AATS0m | Average Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 132.025895131495 |
| PaDEL | 2D | AATS0p | Average Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 1.67728881343189 |
| PaDEL | 2D | AATS0s | Average Broto-Moreau autocorrelation - lag 0 / weighted by I-state | Auto correlation descriptor | 5.52552295093447 |
| PaDEL | 2D | AATS0v | Average Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes | Auto correlation descriptor | 181.570270672893 |
| PaDEL | 2D | AATS1e | Average Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.94913111111112 |
| PaDEL | 2D | AATS1i | Average Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 147.9296622865 |
| PaDEL | 2D | AATS1m | Average Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 154.229109608444 |
| PaDEL | 2D | AATS1p | Average Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 1.72427572777778 |
| PaDEL | 2D | AATS1s | Average Broto-Moreau autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | 2.21973593964335 |
| PaDEL | 2D | AATS1v | Average Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | 224.293608235455 |
| PaDEL | 2D | AATS2e | Average Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 8.61420801538462 |
| PaDEL | 2D | AATS2i | Average Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 168.056924804451 |
| PaDEL | 2D | AATS2m | Average Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 102.694831414779 |
| PaDEL | 2D | AATS2p | Average Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 1.2948299163936 |
| PaDEL | 2D | AATS2s | Average Broto-Moreau autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | 5.05334684557936 |
| PaDEL | 2D | AATS2v | Average Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 151.746413172728 |
| PaDEL | 2D | AATS3e | Average Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 8.03361242424242 |
| PaDEL | 2D | AATS3i | Average Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 166.217558694851 |
| PaDEL | 2D | AATS3m | Average Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 109.621946298849 |
| PaDEL | 2D | AATS3p | Average Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 1.42787324649054 |
| PaDEL | 2D | AATS3s | Average Broto-Moreau autocorrelation - lag 3 / weighted by I-state | Auto correlation descriptor | 2.48054620276843 |
| PaDEL | 2D | AATS3v | Average Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 160.903130220089 |
| PaDEL | 2D | AATS4e | Average Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 9.34622914285714 |
| PaDEL | 2D | AATS4i | Average Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 164.932664165113 |
| PaDEL | 2D | AATS4m | Average Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 113.460602756825 |
| PaDEL | 2D | AATS4p | Average Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 1.48519128165079 |
| PaDEL | 2D | AATS4s | Average Broto-Moreau autocorrelation - lag 4 / weighted by I-state | Auto correlation descriptor | 6.82716049382716 |
| PaDEL | 2D | AATS4v | Average Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 191.126455708363 |
| PaDEL | 2D | AATS5e | Average Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 8.72566077777777 |
| PaDEL | 2D | AATS5i | Average Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 164.612028604472 |
| PaDEL | 2D | AATS5m | Average Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 73.5878973096667 |
| PaDEL | 2D | AATS5p | Average Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 1.37499653744444 |
| PaDEL | 2D | AATS5s | Average Broto-Moreau autocorrelation - lag 5 / weighted by I-state | Auto correlation descriptor | 3.90260631001372 |
| PaDEL | 2D | AATS5v | Average Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 170.802019942113 |
| PaDEL | 2D | AATS6e | Average Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 8.13761765853658 |
| PaDEL | 2D | AATS6i | Average Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 162.174789797117 |
| PaDEL | 2D | AATS6m | Average Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 51.0186499896586 |
| PaDEL | 2D | AATS6p | Average Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 1.22577078271697 |
| PaDEL | 2D | AATS6s | Average Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | 3.49683830171635 |
| PaDEL | 2D | AATS6v | Average Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 150.243519543009 |
| PaDEL | 2D | AATS7e | Average Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.93565633333334 |
| PaDEL | 2D | AATS7i | Average Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 170.900456190881 |
| PaDEL | 2D | AATS7m | Average Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 21.8548820833333 |
| PaDEL | 2D | AATS7p | Average Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 0.868883311378915 |
| PaDEL | 2D | AATS7s | Average Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | 2.75 |
| PaDEL | 2D | AATS7v | Average Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 107.283969179462 |
| PaDEL | 2D | AATS8e | Average Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 6.96532205128205 |
| PaDEL | 2D | AATS8i | Average Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 165.631788483339 |
| PaDEL | 2D | AATS8m | Average Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 14.0498228205128 |
| PaDEL | 2D | AATS8p | Average Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 0.907874502113667 |
| PaDEL | 2D | AATS8s | Average Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | 1.51282051282051 |
| PaDEL | 2D | AATS8v | Average Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | 94.107430416278 |
| PaDEL | 2D | AATSC0c | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by charges | Auto correlation descriptor | 0.025202553451579 |
| PaDEL | 2D | AATSC0e | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.165899294375457 |
| PaDEL | 2D | AATSC0i | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 1.25656293572174 |
| PaDEL | 2D | AATSC0m | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 70.5142958171784 |
| PaDEL | 2D | AATSC0p | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 0.533553371196975 |
| PaDEL | 2D | AATSC0s | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state | Auto correlation descriptor | 2.33172343459019 |
| PaDEL | 2D | AATSC0v | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes | Auto correlation descriptor | 47.7795065509755 |
| PaDEL | 2D | AATSC1c | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | -0.026501020565323 |
| PaDEL | 2D | AATSC1e | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.053434519600682 |
| PaDEL | 2D | AATSC1i | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | -0.81379178033716 |
| PaDEL | 2D | AATSC1m | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 31.8042999242183 |
| PaDEL | 2D | AATSC1p | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | -0.264301516638657 |
| PaDEL | 2D | AATSC1s | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | -0.915543050960104 |
| PaDEL | 2D | AATSC1v | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | -8.84181375412446 |
| PaDEL | 2D | AATSC2c | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | 0.014555875159993 |
| PaDEL | 2D | AATSC2e | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.12162767236051 |
| PaDEL | 2D | AATSC2i | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 0.182859816954731 |
| PaDEL | 2D | AATSC2m | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 24.4098200167909 |
| PaDEL | 2D | AATSC2p | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 0.177578438936708 |
| PaDEL | 2D | AATSC2s | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | 1.18471108714269 |
| PaDEL | 2D | AATSC2v | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 3.14972518419742 |
| PaDEL | 2D | AATSC3c | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | -0.012131627853128 |
| PaDEL | 2D | AATSC3e | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.040302714522877 |
| PaDEL | 2D | AATSC3i | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | -0.066433427499646 |
| PaDEL | 2D | AATSC3m | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 16.8633233213172 |
| PaDEL | 2D | AATSC3p | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | -0.044699963203547 |
| PaDEL | 2D | AATSC3s | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state | Auto correlation descriptor | -0.434657784952524 |
| PaDEL | 2D | AATSC3v | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 16.1407953331945 |
| PaDEL | 2D | AATSC4c | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | 0.010689913732397 |
| PaDEL | 2D | AATSC4e | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.029034268044106 |
| PaDEL | 2D | AATSC4i | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 0.060168339264489 |
| PaDEL | 2D | AATSC4m | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | -28.6993326307086 |
| PaDEL | 2D | AATSC4p | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | -0.066654096965118 |
| PaDEL | 2D | AATSC4s | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state | Auto correlation descriptor | 0.688570072385987 |
| PaDEL | 2D | AATSC4v | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | -5.10682514312283 |
| PaDEL | 2D | AATSC5c | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | -0.003254456203174 |
| PaDEL | 2D | AATSC5e | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.094830186267348 |
| PaDEL | 2D | AATSC5i | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 0.114207501833304 |
| PaDEL | 2D | AATSC5m | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | -36.6177263352393 |
| PaDEL | 2D | AATSC5p | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | -0.008885454564994 |
| PaDEL | 2D | AATSC5s | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state | Auto correlation descriptor | -1.13777005047906 |
| PaDEL | 2D | AATSC5v | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | -8.30487741190467 |
| PaDEL | 2D | AATSC6c | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | -0.000585928026206 |
| PaDEL | 2D | AATSC6e | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.045085265370842 |
| PaDEL | 2D | AATSC6i | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | -0.297731736303845 |
| PaDEL | 2D | AATSC6m | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | -35.596850433225 |
| PaDEL | 2D | AATSC6p | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | -0.159640320785273 |
| PaDEL | 2D | AATSC6s | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | -0.321428750163718 |
| PaDEL | 2D | AATSC6v | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | -16.3689103703879 |
| PaDEL | 2D | AATSC7c | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | -0.001915876889024 |
| PaDEL | 2D | AATSC7e | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.05295580788897 |
| PaDEL | 2D | AATSC7i | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 0.191408010789737 |
| PaDEL | 2D | AATSC7m | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | -16.0871386925128 |
| PaDEL | 2D | AATSC7p | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 0.040444275988337 |
| PaDEL | 2D | AATSC7s | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | -0.683438833116287 |
| PaDEL | 2D | AATSC7v | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | -7.06902048202869 |
| PaDEL | 2D | AATSC8c | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | 0.000866329679264 |
| PaDEL | 2D | AATSC8e | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.032339027176865 |
| PaDEL | 2D | AATSC8i | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | -0.234783589553783 |
| PaDEL | 2D | AATSC8m | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 6.64496584882458 |
| PaDEL | 2D | AATSC8p | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | -0.034838353908465 |
| PaDEL | 2D | AATSC8s | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | 0.30755429676573 |
| PaDEL | 2D | AATSC8v | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | -7.87869927395516 |
| PaDEL | 3D | Ae | A total size index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 58.1020071373009 |
| PaDEL | 3D | Ai | A total size index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 64.0948301697234 |
| PaDEL | 2D | ALogP | Ghose-Crippen LogKow | ALOGP descriptor | 1.181 |
| PaDEL | 2D | ALogp2 | Square of AlogP | ALOGP descriptor | 1.394761 |
| PaDEL | 3D | Am | A total size index / weighted by relative mass | PaDEL WHIM descriptor | 25.2854448486898 |
| PaDEL | 2D | AMR | Molar refractivity | ALOGP descriptor | 60.6292 |
| PaDEL | 2D | AMW | Average molecular weight (Molecular weight / Total number of atoms) | PaDEL Weight descriptor | 7.83968719567569 |
| PaDEL | 3D | Ap | A total size index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 47.6246147746683 |
| PaDEL | 2D | apol | Sum of the atomic polarizabilities (including implicit hydrogens) | APol descriptor | 40.28986 |
| PaDEL | 3D | As | A total size index / weighted by relative I-state | PaDEL WHIM descriptor | 60.3063664073524 |
| PaDEL | 2D | ASP.0 | Average simple path, order 0 | PaDEL ChiPath descriptor | 0.786115354745819 |
| PaDEL | 2D | ASP.1 | Average simple path, order 1 | PaDEL ChiPath descriptor | 0.496859216769115 |
| PaDEL | 2D | ASP.2 | Average simple path, order 2 | PaDEL ChiPath descriptor | 0.323718906612204 |
| PaDEL | 2D | ASP.3 | Average simple path, order 3 | PaDEL ChiPath descriptor | 0.193989406953017 |
| PaDEL | 2D | ASP.4 | Average simple path, order 4 | PaDEL ChiPath descriptor | 0.14992951995764 |
| PaDEL | 2D | ASP.5 | Average simple path, order 5 | PaDEL ChiPath descriptor | 0.085355339059327 |
| PaDEL | 2D | ASP.6 | Average simple path, order 6 | PaDEL ChiPath descriptor | 0.071129449216106 |
| PaDEL | 2D | ASP.7 | Average simple path, order 7 | PaDEL ChiPath descriptor | 0.044194173824159 |
| RDKit | 3D | Asphericity | Molecular asphericity | Geometrical descriptor | 0.066528281258244 |
| Pybel | 1D | atoms | Number of atoms | Constitutional descriptor | 37 |
| PaDEL | 2D | ATS0e | Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 300.80587 |
| PaDEL | 2D | ATS0i | Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 6230.80822413468 |
| PaDEL | 2D | ATS0m | Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 4884.9581198653 |
| PaDEL | 2D | ATS0p | Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 62.05968609698 |
| PaDEL | 2D | ATS0s | Broto-Moreau autocorrelation - lag 0 / weighted by I-state | Auto correlation descriptor | 204.444349184576 |
| PaDEL | 2D | ATS0v | Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes | Auto correlation descriptor | 6718.10001489703 |
| PaDEL | 2D | ATS1e | Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 286.16872 |
| PaDEL | 2D | ATS1i | Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 5325.467842314 |
| PaDEL | 2D | ATS1m | Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 5552.24794590399 |
| PaDEL | 2D | ATS1p | Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 62.0739262 |
| PaDEL | 2D | ATS1s | Broto-Moreau autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | 79.9104938271605 |
| PaDEL | 2D | ATS1v | Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | 8074.5698964764 |
| PaDEL | 2D | ATS2e | Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 559.923521 |
| PaDEL | 2D | ATS2i | Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 10923.7001122893 |
| PaDEL | 2D | ATS2m | Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 6675.16404196065 |
| PaDEL | 2D | ATS2p | Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 84.1639445655838 |
| PaDEL | 2D | ATS2s | Broto-Moreau autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | 328.467544962658 |
| PaDEL | 2D | ATS2v | Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 9863.5168562273 |
| PaDEL | 2D | ATS3e | Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 530.21842 |
| PaDEL | 2D | ATS3i | Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 10970.3588738601 |
| PaDEL | 2D | ATS3m | Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 7235.04845572401 |
| PaDEL | 2D | ATS3p | Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 94.2396342683759 |
| PaDEL | 2D | ATS3s | Broto-Moreau autocorrelation - lag 3 / weighted by I-state | Auto correlation descriptor | 163.716049382716 |
| PaDEL | 2D | ATS3v | Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 10619.6065945258 |
| PaDEL | 2D | ATS4e | Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 588.812436 |
| PaDEL | 2D | ATS4i | Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 10390.7578424021 |
| PaDEL | 2D | ATS4m | Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 7148.01797368001 |
| PaDEL | 2D | ATS4p | Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 93.567050744 |
| PaDEL | 2D | ATS4s | Broto-Moreau autocorrelation - lag 4 / weighted by I-state | Auto correlation descriptor | 430.111111111111 |
| PaDEL | 2D | ATS4v | Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 12040.9667096269 |
| PaDEL | 2D | ATS5e | Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 628.247576 |
| PaDEL | 2D | ATS5i | Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 11852.066059522 |
| PaDEL | 2D | ATS5m | Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 5298.328606296 |
| PaDEL | 2D | ATS5p | Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 98.999750696 |
| PaDEL | 2D | ATS5s | Broto-Moreau autocorrelation - lag 5 / weighted by I-state | Auto correlation descriptor | 280.987654320988 |
| PaDEL | 2D | ATS5v | Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 12297.7454358321 |
| PaDEL | 2D | ATS6e | Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 667.284648 |
| PaDEL | 2D | ATS6i | Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 13298.3327633636 |
| PaDEL | 2D | ATS6m | Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 4183.52929915201 |
| PaDEL | 2D | ATS6p | Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 100.513204182792 |
| PaDEL | 2D | ATS6s | Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | 286.740740740741 |
| PaDEL | 2D | ATS6v | Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 12319.9686025267 |
| PaDEL | 2D | ATS7e | Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 761.823008000001 |
| PaDEL | 2D | ATS7i | Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 16406.4437943246 |
| PaDEL | 2D | ATS7m | Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 2098.06868 |
| PaDEL | 2D | ATS7p | Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 83.4127978923759 |
| PaDEL | 2D | ATS7s | Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | 264 |
| PaDEL | 2D | ATS7v | Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 10299.2610412283 |
| PaDEL | 2D | ATS8e | Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 543.29512 |
| PaDEL | 2D | ATS8i | Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 12919.2795017005 |
| PaDEL | 2D | ATS8m | Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 1095.88618 |
| PaDEL | 2D | ATS8p | Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 70.814211164866 |
| PaDEL | 2D | ATS8s | Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | 118 |
| PaDEL | 2D | ATS8v | Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | 7340.37957246968 |
| PaDEL | 2D | ATSC0c | Centered Broto-Moreau autocorrelation - lag 0 / weighted by charges | Auto correlation descriptor | 0.932494477708437 |
| PaDEL | 2D | ATSC0e | Centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 6.13827389189189 |
| PaDEL | 2D | ATSC0i | Centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 46.4928286217042 |
| PaDEL | 2D | ATSC0m | Centered Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 2609.0289452356 |
| PaDEL | 2D | ATSC0p | Centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 19.7414747342881 |
| PaDEL | 2D | ATSC0s | Centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state | Auto correlation descriptor | 86.2737670798372 |
| PaDEL | 2D | ATSC0v | Centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes | Auto correlation descriptor | 1767.84174238609 |
| PaDEL | 2D | ATSC1c | Centered Broto-Moreau autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | -0.954036740351609 |
| PaDEL | 2D | ATSC1e | Centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | -1.92364270562454 |
| PaDEL | 2D | ATSC1i | Centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | -29.2965040921378 |
| PaDEL | 2D | ATSC1m | Centered Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 1144.95479727186 |
| PaDEL | 2D | ATSC1p | Centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | -9.51485459899165 |
| PaDEL | 2D | ATSC1s | Centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | -32.9595498345637 |
| PaDEL | 2D | ATSC1v | Centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | -318.305295148481 |
| PaDEL | 2D | ATSC2c | Centered Broto-Moreau autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | 0.946131885399518 |
| PaDEL | 2D | ATSC2e | Centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.90579870343316 |
| PaDEL | 2D | ATSC2i | Centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 11.8858881020575 |
| PaDEL | 2D | ATSC2m | Centered Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 1586.63830109141 |
| PaDEL | 2D | ATSC2p | Centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 11.542598530886 |
| PaDEL | 2D | ATSC2s | Centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | 77.0062206642747 |
| PaDEL | 2D | ATSC2v | Centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 204.732136972832 |
| PaDEL | 2D | ATSC3c | Centered Broto-Moreau autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | -0.800687438306469 |
| PaDEL | 2D | ATSC3e | Centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | -2.65997915850986 |
| PaDEL | 2D | ATSC3i | Centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | -4.38460621497665 |
| PaDEL | 2D | ATSC3m | Centered Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 1112.97933920693 |
| PaDEL | 2D | ATSC3p | Centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | -2.95019757143413 |
| PaDEL | 2D | ATSC3s | Centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state | Auto correlation descriptor | -28.6874138068666 |
| PaDEL | 2D | ATSC3v | Centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 1065.29249199084 |
| PaDEL | 2D | ATSC4c | Centered Broto-Moreau autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | 0.673464565140977 |
| PaDEL | 2D | ATSC4e | Centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.82915888677867 |
| PaDEL | 2D | ATSC4i | Centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 3.79060537366279 |
| PaDEL | 2D | ATSC4m | Centered Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | -1808.05795573464 |
| PaDEL | 2D | ATSC4p | Centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | -4.19920810880244 |
| PaDEL | 2D | ATSC4s | Centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state | Auto correlation descriptor | 43.3799145603172 |
| PaDEL | 2D | ATSC4v | Centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | -321.729984016738 |
| PaDEL | 2D | ATSC5c | Centered Broto-Moreau autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | -0.23432084662854 |
| PaDEL | 2D | ATSC5e | Centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | -6.82777341124908 |
| PaDEL | 2D | ATSC5i | Centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 8.22294013199792 |
| PaDEL | 2D | ATSC5m | Centered Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | -2636.47629613723 |
| PaDEL | 2D | ATSC5p | Centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | -0.639752728679554 |
| PaDEL | 2D | ATSC5s | Centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state | Auto correlation descriptor | -81.919443634492 |
| PaDEL | 2D | ATSC5v | Centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | -597.951173657136 |
| PaDEL | 2D | ATSC6c | Centered Broto-Moreau autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | -0.048046098148884 |
| PaDEL | 2D | ATSC6e | Centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | -3.69699176040906 |
| PaDEL | 2D | ATSC6i | Centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | -24.4140023769153 |
| PaDEL | 2D | ATSC6m | Centered Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | -2918.94173552445 |
| PaDEL | 2D | ATSC6p | Centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | -13.0905063043924 |
| PaDEL | 2D | ATSC6s | Centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | -26.3571575134249 |
| PaDEL | 2D | ATSC6v | Centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | -1342.25065037181 |
| PaDEL | 2D | ATSC7c | Centered Broto-Moreau autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | -0.183924181346343 |
| PaDEL | 2D | ATSC7e | Centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | -5.08375755734112 |
| PaDEL | 2D | ATSC7i | Centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 18.3751690358148 |
| PaDEL | 2D | ATSC7m | Centered Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | -1544.36531448123 |
| PaDEL | 2D | ATSC7p | Centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 3.88265049488034 |
| PaDEL | 2D | ATSC7s | Centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | -65.6101279791635 |
| PaDEL | 2D | ATSC7v | Centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | -678.625966274755 |
| PaDEL | 2D | ATSC8c | Centered Broto-Moreau autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | 0.067573714982621 |
| PaDEL | 2D | ATSC8e | Centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2.52244411979547 |
| PaDEL | 2D | ATSC8i | Centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | -18.3131199851951 |
| PaDEL | 2D | ATSC8m | Centered Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 518.307336208317 |
| PaDEL | 2D | ATSC8p | Centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | -2.71739160486029 |
| PaDEL | 2D | ATSC8s | Centered Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | 23.989235147727 |
| PaDEL | 2D | ATSC8v | Centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | -614.538543368503 |
| PaDEL | 3D | Au | A total size index / unweighted | PaDEL WHIM descriptor | 62.8536597275476 |
| PaDEL | 3D | Av | A total size index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 45.27121141131 |
| PaDEL | 2D | AVP.0 | Average valence path, order 0 | PaDEL ChiPath descriptor | 0.648733956965958 |
| PaDEL | 2D | AVP.1 | Average valence path, order 1 | PaDEL ChiPath descriptor | 0.385944635033138 |
| PaDEL | 2D | AVP.2 | Average valence path, order 2 | PaDEL ChiPath descriptor | 0.164566311115929 |
| PaDEL | 2D | AVP.3 | Average valence path, order 3 | PaDEL ChiPath descriptor | 0.098845122931594 |
| PaDEL | 2D | AVP.4 | Average valence path, order 4 | PaDEL ChiPath descriptor | 0.057377968760203 |
| PaDEL | 2D | AVP.5 | Average valence path, order 5 | PaDEL ChiPath descriptor | 0.03480653763151 |
| PaDEL | 2D | AVP.6 | Average valence path, order 6 | PaDEL ChiPath descriptor | 0.024068087415084 |
| PaDEL | 2D | AVP.7 | Average valence path, order 7 | PaDEL ChiPath descriptor | 0.015324635527923 |
| RDKit | 2D | BalabanJ | Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982). | Topological descriptor | 4.78687187325874 |
| PaDEL | 2D | BCUTc.1h | nlow highest partial charge weighted BCUTS | BCUT descriptor | 0.464523317534515 |
| PaDEL | 2D | BCUTc.1l | nhigh lowest partial charge weighted BCUTS | BCUT descriptor | -0.284292495874047 |
| PaDEL | 2D | BCUTp.1h | nlow highest polarizability weighted BCUTS | BCUT descriptor | 5.74159631106562 |
| PaDEL | 2D | BCUTp.1l | nhigh lowest polarizability weighted BCUTS | BCUT descriptor | 3.09928125 |
| PaDEL | 2D | BCUTw.1h | nlow highest atom weighted BCUTS | BCUT descriptor | 30.9747634105089 |
| PaDEL | 2D | BCUTw.1l | nhigh lowest atom weighted BCUTS | BCUT descriptor | 11.89 |
| RDKit | 2D | BertzCT | A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981). | Topological descriptor | 245.598281564252 |
| PaDEL | 2D | BIC0 | Bond information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 0.312399915713079 |
| PaDEL | 2D | BIC1 | Bond information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 0.403305734475668 |
| PaDEL | 2D | BIC2 | Bond information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 0.503314386999966 |
| PaDEL | 2D | BIC3 | Bond information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 0.503314386999966 |
| PaDEL | 2D | BIC4 | Bond information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 0.503314386999966 |
| PaDEL | 2D | BIC5 | Bond information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 0.503314386999966 |
| Pybel | 1D | bonds | Number of bonds | Constitutional descriptor | 36 |
| 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 | 48.32014 |
| PaDEL | 2D | C1SP3 | Singly bound carbon bound to one other carbon | PaDEL Carbon Types descriptor | 8 |
| RDKit | 2D | Chi0 | From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 13.3639610306789 |
| 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 | 10.5805923489931 |
| RDKit | 2D | Chi0v | From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 12.369446730993 |
| RDKit | 2D | Chi1 | From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 7.94974746830583 |
| RDKit | 2D | Chi1n | Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991). | Connectivity descriptor | 5.44372114980589 |
| RDKit | 2D | Chi1v | From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 8.36490812316677 |
| 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 | 2.64717516696626 |
| RDKit | 2D | Chi2v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 6.12202237269692 |
| 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 | 1.348853311528 |
| RDKit | 2D | Chi3v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 5.24655993458399 |
| RDKit | 2D | Chi4n | Similar to Hall Kier Chi4v, but uses nVal instead of valence.This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). | Connectivity descriptor | 0.923746522581034 |
| RDKit | 2D | Chi4v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 4.07177191552729 |
| PaDEL | 2D | CIC0 | Complementary information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 3.57000125276082 |
| PaDEL | 2D | CIC1 | Complementary information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 3.09293410534452 |
| PaDEL | 2D | CIC2 | Complementary information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 2.56809594617983 |
| PaDEL | 2D | CIC3 | Complementary information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 2.56809594617983 |
| PaDEL | 2D | CIC4 | Complementary information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 2.56809594617983 |
| PaDEL | 2D | CIC5 | Complementary information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 2.56809594617983 |
| PaDEL | 2D | CrippenLogP | Crippen's LogP | Crippen descriptor | 1.4052 |
| PaDEL | 2D | CrippenMR | Crippen's molar refractivity | Crippen descriptor | 50.335 |
| Pybel | 1D | dbonds | Number of double bonds | Constitutional descriptor | 2 |
| PaDEL | 3D | De | D total accessibility index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 1.63548802845088 |
| 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 | 35.5798570168808 |
| 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 | 33.2341780045351 |
| PaDEL | 3D | Di | D total accessibility index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 1.7554143225165 |
| PaDEL | 3D | Dm | D total accessibility index / weighted by relative mass | PaDEL WHIM descriptor | 0.740982132028102 |
| PaDEL | 3D | Dp | D total accessibility index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 1.3694808583262 |
| PaDEL | 3D | DPSA.1 | Difference of PPSA-1 and PNSA-1 | CPSA descriptor | 320.273745504415 |
| PaDEL | 3D | DPSA.2 | Difference of FPSA-2 and PNSA-2 | CPSA descriptor | 1195.94578965402 |
| PaDEL | 3D | DPSA.3 | Difference of PPSA-3 and PNSA-3 | CPSA descriptor | 54.0129149226763 |
| PaDEL | 3D | Ds | D total accessibility index / weighted by relative I-state | PaDEL WHIM descriptor | 1.68391584930284 |
| PaDEL | 3D | Du | D total accessibility index / unweighted | PaDEL WHIM descriptor | 1.72480740587952 |
| PaDEL | 3D | Dv | D total accessibility index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 1.32083150607321 |
| PaDEL | 3D | E1e | 1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.536484399553502 |
| PaDEL | 3D | E1i | 1st component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.569369372699387 |
| PaDEL | 3D | E1m | 1st component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.327668629670074 |
| PaDEL | 3D | E1p | 1st component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.47179449215644 |
| PaDEL | 3D | E1s | 1st component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.542421763989687 |
| PaDEL | 3D | E1u | 1st component accessibility directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.562636485395459 |
| PaDEL | 3D | E1v | 1st component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.465322167429485 |
| PaDEL | 3D | E2e | 2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.578498659740344 |
| PaDEL | 3D | E2i | 2nd component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.61679323920568 |
| PaDEL | 3D | E2m | 2nd component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.169961404725499 |
| PaDEL | 3D | E2p | 2nd component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.483638587874749 |
| PaDEL | 3D | E2s | 2nd component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.599446714582277 |
| PaDEL | 3D | E2u | 2nd component accessibility directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.606830375126974 |
| PaDEL | 3D | E2v | 2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.457699901002053 |
| PaDEL | 3D | E3e | 3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.520504969157038 |
| PaDEL | 3D | E3i | 3rd component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.569251710611432 |
| PaDEL | 3D | E3m | 3rd component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.243352097632529 |
| PaDEL | 3D | E3p | 3rd component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.414047778295012 |
| PaDEL | 3D | E3s | 3rd component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.542047370730873 |
| PaDEL | 3D | E3u | 3rd component accessibility directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.555340545357088 |
| PaDEL | 3D | E3v | 3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.397809437641673 |
| PaDEL | 2D | ECCEN | A topological descriptor combining distance and adjacency information | Eccentric Connectivity Index descriptor | 196 |
| RDKit | 3D | Eccentricity | Molecular eccentricity | Geometrical descriptor | 0.771083584142942 |
| PaDEL | 2D | EE_D | Estrada-like index from topological distance matrix | Topological Distance Matrix descriptor | 64.7986539975829 |
| PaDEL | 2D | EE_Dt | Estrada-like index from detour matrix | Detour Matrix descriptor | 64.7986539975829 |
| PaDEL | 2D | EE_Dze | Estrada-like index from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 52.4822832535682 |
| PaDEL | 2D | EE_Dzi | Estrada-like index from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 56.2091897759346 |
| PaDEL | 2D | EE_Dzm | Estrada-like index from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 32.6739877686567 |
| PaDEL | 2D | EE_Dzp | Estrada-like index from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 78.5674996640873 |
| PaDEL | 2D | EE_Dzs | Estrada-like index from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 124.273160120331 |
| PaDEL | 2D | EE_Dzv | Estrada-like index from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 76.1722632272391 |
| PaDEL | 2D | EE_DzZ | Estrada-like index from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 32.9873703097884 |
| RDKit | 2D | EState_VSA1 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 15.6453942462643 |
| 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 | 9.13009656986266 |
| 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 | 26.4275278580517 |
| 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 | 27.6949487987625 |
| 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 | 22.4056200164709 |
| PaDEL | 2D | ETA_Alpha | Sum of alpha values of all non-hydrogen vertices of a molecule | Extended Topochemical Atom descriptor | 8.33331 |
| PaDEL | 2D | ETA_AlphaP | Sum of alpha values of all non-hydrogen vertices of a molecule relative to molecular size | Extended Topochemical Atom descriptor | 0.49019 |
| PaDEL | 2D | ETA_Beta | A measure of electronic features of the molecule | Extended Topochemical Atom descriptor | 14 |
| PaDEL | 2D | ETA_Beta_ns | A measure of electron-richness of the molecule | Extended Topochemical Atom descriptor | 3 |
| PaDEL | 2D | ETA_Beta_s | A measure of electronegative atom count of the molecule | Extended Topochemical Atom descriptor | 11 |
| PaDEL | 2D | ETA_BetaP | A measure of electronic features of the molecule relative to molecular size | Extended Topochemical Atom descriptor | 0.82353 |
| PaDEL | 2D | ETA_BetaP_ns | A measure of electron-richness of the molecule relative to molecular size | Extended Topochemical Atom descriptor | 0.17647 |
| PaDEL | 2D | ETA_BetaP_s | A measure of electronegative atom count of the molecule relative to molecular size | Extended Topochemical Atom descriptor | 0.64706 |
| PaDEL | 2D | ETA_dAlpha_B | A measure of count of hydrogen bond acceptor atoms and/or polar surface area | Extended Topochemical Atom descriptor | 0.00981 |
| PaDEL | 2D | ETA_dBeta | A measure of relative unsaturation content | Extended Topochemical Atom descriptor | -8 |
| PaDEL | 2D | ETA_dBetaP | A measure of relative unsaturation content relative to molecular size | Extended Topochemical Atom descriptor | -0.47059 |
| PaDEL | 2D | ETA_dEpsilon_A | A measure of contribution of unsaturation and electronegative atom count | Extended Topochemical Atom descriptor | 0.18972 |
| PaDEL | 2D | ETA_dEpsilon_C | A measure of contribution of electronegativity | Extended Topochemical Atom descriptor | -0.18972 |
| PaDEL | 2D | ETA_dPsi_A | A measure of hydrogen bonding propensity of the molecules | Extended Topochemical Atom descriptor | 0.22022 |
| PaDEL | 2D | ETA_Epsilon_1 | A measure of electronegative atom count | Extended Topochemical Atom descriptor | 0.61802 |
| PaDEL | 2D | ETA_Epsilon_2 | A measure of electronegative atom count | Extended Topochemical Atom descriptor | 0.99216 |
| PaDEL | 2D | ETA_Epsilon_3 | A measure of electronegative atom count | Extended Topochemical Atom descriptor | 0.4283 |
| PaDEL | 2D | ETA_Epsilon_4 | A measure of electronegative atom count | Extended Topochemical Atom descriptor | 0.61802 |
| PaDEL | 2D | ETA_Epsilon_5 | A measure of electronegative atom count | Extended Topochemical Atom descriptor | 0.99216 |
| PaDEL | 2D | ETA_Eta | Composite index Eta | Extended Topochemical Atom descriptor | 16.97455 |
| PaDEL | 2D | ETA_Eta_B | Branching index EtaB | Extended Topochemical Atom descriptor | 0.46425 |
| PaDEL | 2D | ETA_Eta_B_RC | Branching index EtaB (with ring correction) | Extended Topochemical Atom descriptor | 0.46425 |
| PaDEL | 2D | ETA_Eta_F | Functionality index EtaF | Extended Topochemical Atom descriptor | 10.9809 |
| PaDEL | 2D | ETA_Eta_F_L | Local functionality contribution EtaF_local | Extended Topochemical Atom descriptor | 2.53115 |
| PaDEL | 2D | ETA_Eta_L | Local index Eta_local | Extended Topochemical Atom descriptor | 5.41859 |
| PaDEL | 2D | ETA_Eta_R | Composite index Eta for reference alkane | Extended Topochemical Atom descriptor | 27.95544 |
| PaDEL | 2D | ETA_Eta_R_L | Local index Eta_local for reference alkane | Extended Topochemical Atom descriptor | 7.94975 |
| PaDEL | 2D | ETA_EtaP | Composite index Eta relative to molecular size | Extended Topochemical Atom descriptor | 0.9985 |
| PaDEL | 2D | ETA_EtaP_B | Branching index EtaB relative to molecular size | Extended Topochemical Atom descriptor | 0.02731 |
| PaDEL | 2D | ETA_EtaP_B_RC | Branching index EtaB (with ring correction) relative to molecular size | Extended Topochemical Atom descriptor | 0.02731 |
| PaDEL | 2D | ETA_EtaP_F | Functionality index EtaF relative to molecular size | Extended Topochemical Atom descriptor | 0.64594 |
| PaDEL | 2D | ETA_EtaP_F_L | Local functionality contribution EtaF_local relative to molecular size | Extended Topochemical Atom descriptor | 0.14889 |
| PaDEL | 2D | ETA_EtaP_L | Local index Eta_local relative to molecular size | Extended Topochemical Atom descriptor | 0.31874 |
| PaDEL | 2D | ETA_Psi_1 | A measure of hydrogen bonding propensity of the molecules and/or polar surface area | Extended Topochemical Atom descriptor | 0.49407 |
| PaDEL | 2D | ETA_Shape_P | Shape index P | Extended Topochemical Atom descriptor | 0.32 |
| PaDEL | 2D | ETA_Shape_X | Shape index X | Extended Topochemical Atom descriptor | 0.24 |
| RDKit | 2D | ExactMolWt | The molecule's exact molecular weight. | Molecular property descriptor | 290.06842624 |
| PaDEL | 3D | FNSA.1 | PNSA-1 / total molecular surface area | CPSA descriptor | 0.243639156867755 |
| PaDEL | 3D | FNSA.2 | PNSA-2 / total molecular surface area | CPSA descriptor | -0.466464857304969 |
| PaDEL | 3D | FNSA.3 | PNSA-3 / total molecular surface area | CPSA descriptor | -0.046905806884169 |
| RDKit | 2D | FpDensityMorgan1 | Morgan fingerprint density | Topological descriptor | 0.647058823529412 |
| RDKit | 2D | FpDensityMorgan2 | Morgan fingerprint density | Topological descriptor | 0.882352941176471 |
| RDKit | 2D | FpDensityMorgan3 | Morgan fingerprint density | Topological descriptor | 1.05882352941176 |
| PaDEL | 3D | FPSA.1 | PPSA-1 / total molecular surface area | CPSA descriptor | 0.756360843132245 |
| PaDEL | 3D | FPSA.2 | PPSA-2 / total molecular surface area | CPSA descriptor | 1.4481077561529 |
| PaDEL | 3D | FPSA.3 | PPSA-3 / total molecular surface area | CPSA descriptor | 0.039562700784479 |
| RDKit | 1D | fr_phos_acid | Number of phosphoric acid groups | Constitutional descriptor | 2 |
| RDKit | 1D | fr_phos_ester | Number of phosphoric ester groups | Constitutional descriptor | 2 |
| RDKit | 1D | FractionCSP3 | The fraction of C atoms that are SP3 hybridized. | Constitutional descriptor | 1 |
| PaDEL | 2D | fragC | Complexity of a system | PaDEL Fragment Complexity descriptor | 16.09 |
| PaDEL | 2D | GATS1c | Geary autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | 2.43470180516548 |
| PaDEL | 2D | GATS1e | Geary autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.15266475960708 |
| PaDEL | 2D | GATS1i | Geary autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 2.25860120627009 |
| PaDEL | 2D | GATS1m | Geary autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 0.820014806556078 |
| PaDEL | 2D | GATS1p | Geary autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 2.20659436211369 |
| PaDEL | 2D | GATS1s | Geary autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | 1.05163142416201 |
| PaDEL | 2D | GATS1v | Geary autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | 1.52614994882594 |
| PaDEL | 2D | GATS2c | Geary autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | 0.586634359830755 |
| PaDEL | 2D | GATS2e | Geary autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.586861789396257 |
| PaDEL | 2D | GATS2i | Geary autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 0.797966196740664 |
| PaDEL | 2D | GATS2m | Geary autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 0.607241604241577 |
| PaDEL | 2D | GATS2p | Geary autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 0.542229715506913 |
| PaDEL | 2D | GATS2s | Geary autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | 0.478737775586303 |
| PaDEL | 2D | GATS2v | Geary autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 0.840742857586942 |
| PaDEL | 2D | GATS3c | Geary autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | 2.24104752045182 |
| PaDEL | 2D | GATS3e | Geary autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.39834238364509 |
| PaDEL | 2D | GATS3i | Geary autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 1.20489473915185 |
| PaDEL | 2D | GATS3m | Geary autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 1.3437593198818 |
| PaDEL | 2D | GATS3p | Geary autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 1.97356254810255 |
| PaDEL | 2D | GATS3s | Geary autocorrelation - lag 3 / weighted by I-state | Auto correlation descriptor | 1.18012395529312 |
| PaDEL | 2D | GATS3v | Geary autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 0.753532911787346 |
| PaDEL | 2D | GATS4c | Geary autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | 1.65417608321285 |
| PaDEL | 2D | GATS4e | Geary autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.73368496262672 |
| PaDEL | 2D | GATS4i | Geary autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 1.13877481258799 |
| PaDEL | 2D | GATS4m | Geary autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 1.94906447934133 |
| PaDEL | 2D | GATS4p | Geary autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 1.88455133655965 |
| PaDEL | 2D | GATS4s | Geary autocorrelation - lag 4 / weighted by I-state | Auto correlation descriptor | 1.87553310292969 |
| PaDEL | 2D | GATS4v | Geary autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 1.08945711242383 |
| PaDEL | 2D | GATS5c | Geary autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | 1.60098603893299 |
| PaDEL | 2D | GATS5e | Geary autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2.07495449442618 |
| PaDEL | 2D | GATS5i | Geary autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 1.02335624187739 |
| PaDEL | 2D | GATS5m | Geary autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 1.71247441095234 |
| PaDEL | 2D | GATS5p | Geary autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 1.30894174639121 |
| PaDEL | 2D | GATS5s | Geary autocorrelation - lag 5 / weighted by I-state | Auto correlation descriptor | 2.18256027283612 |
| PaDEL | 2D | GATS5v | Geary autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 1.14850337497544 |
| PaDEL | 2D | GATS6c | Geary autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 1.28505012510324 |
| PaDEL | 2D | GATS6e | Geary autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.34130671667738 |
| PaDEL | 2D | GATS6i | Geary autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 1.37984167097184 |
| PaDEL | 2D | GATS6m | Geary autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 1.58015514563572 |
| PaDEL | 2D | GATS6p | Geary autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 1.50083825859172 |
| PaDEL | 2D | GATS6s | Geary autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | 1.32990190155172 |
| PaDEL | 2D | GATS6v | Geary autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 1.38874143142123 |
| PaDEL | 2D | GATS7c | Geary autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | 0.636258174819924 |
| PaDEL | 2D | GATS7e | Geary autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.26052635256639 |
| PaDEL | 2D | GATS7i | Geary autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 0.617383097519004 |
| PaDEL | 2D | GATS7m | Geary autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 0.825029020061571 |
| PaDEL | 2D | GATS7p | Geary autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 0.27389664981799 |
| PaDEL | 2D | GATS7s | Geary autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | 1.30398849856519 |
| PaDEL | 2D | GATS7v | Geary autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 0.987185608692998 |
| PaDEL | 2D | GATS8c | Geary autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | 0.043797326835901 |
| PaDEL | 2D | GATS8e | Geary autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.035664248114782 |
| PaDEL | 2D | GATS8i | Geary autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 1.08541060907356 |
| PaDEL | 2D | GATS8m | Geary autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 0.428332691674418 |
| PaDEL | 2D | GATS8p | Geary autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 0.470586440310235 |
| PaDEL | 2D | GATS8s | Geary autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | 0.05884666044807 |
| PaDEL | 2D | GATS8v | Geary autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | 1.17550069734895 |
| PaDEL | 3D | geomDiameter | Geometrical diameter | PaDEL Petitjean Shape Index descriptor | 9.84253879748513 |
| PaDEL | 3D | geomRadius | Geometrical radius (minimum geometric eccentricity) | PaDEL Petitjean Shape Index descriptor | 5.08193904331801 |
| PaDEL | 3D | geomShape | Petitjean geometric shape index | PaDEL Petitjean Shape Index descriptor | 0.936768370023365 |
| PaDEL | 2D | GGI1 | Topological charge index of order 1 | Topological Charge descriptor | 5.5 |
| PaDEL | 2D | GGI2 | Topological charge index of order 2 | Topological Charge descriptor | 2 |
| PaDEL | 2D | GGI3 | Topological charge index of order 3 | Topological Charge descriptor | 1.875 |
| PaDEL | 2D | GGI4 | Topological charge index of order 4 | Topological Charge descriptor | 0.800000000000001 |
| PaDEL | 2D | GGI5 | Topological charge index of order 5 | Topological Charge descriptor | 0.555555555555555 |
| PaDEL | 2D | GGI6 | Topological charge index of order 6 | Topological Charge descriptor | 0.163265306122449 |
| PaDEL | 2D | GGI7 | Topological charge index of order 7 | Topological Charge descriptor | 0.125 |
| PaDEL | 2D | gmax | Maximum E-State | Electrotopological State Atom Type descriptor | 12.1338887314185 |
| PaDEL | 2D | gmin | Minimum E-State | Electrotopological State Atom Type descriptor | -5.23204303840878 |
| PaDEL | 3D | GRAV.1 | Gravitational index of heavy atoms | Gravitational Index descriptor | 2209.13631804711 |
| PaDEL | 3D | GRAV.2 | Square root of gravitational index of heavy atoms | Gravitational Index descriptor | 47.0014501696183 |
| PaDEL | 3D | GRAV.3 | Cube root of gravitational index of heavy atoms | Gravitational Index descriptor | 13.0238935684503 |
| PaDEL | 3D | GRAV.4 | Gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index descriptor | 4313.77398713054 |
| PaDEL | 3D | GRAV.5 | Square root of gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index descriptor | 65.6793269387753 |
| PaDEL | 3D | GRAV.6 | Cube root of gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index descriptor | 16.2786778642371 |
| PaDEL | 3D | GRAVH.1 | Gravitational index - hydrogens included | Gravitational Index descriptor | 2409.5349673455 |
| PaDEL | 3D | GRAVH.2 | Square root of hydrogen-included gravitational index | Gravitational Index descriptor | 49.08701424354 |
| PaDEL | 3D | GRAVH.3 | Cube root of hydrogen-included gravitational index | Gravitational Index descriptor | 13.4063661874362 |
| RDKit | 2D | HallKierAlpha | The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991). | Topological descriptor | 0.26 |
| Pybel | 1D | HBA1 | Number of Hydrogen Bond Acceptors 1 (JoelLib) | Constitutional descriptor | 27 |
| Pybel | 1D | HBA2 | Number of Hydrogen Bond Acceptors 2 (JoelLib) | Constitutional descriptor | 7 |
| RDKit | 1D | HeavyAtomCount | Number of heavy atoms of a molecule. | Constitutional descriptor | 17 |
| RDKit | 1D | HeavyAtomMolWt | The average molecular weight of the molecule ignoring hydrogens | Constitutional descriptor | 270.029 |
| PaDEL | 2D | hmax | Maximum H E-State | Electrotopological State Atom Type descriptor | 1.52215106310014 |
| PaDEL | 2D | hmin | Minimum H E-State | Electrotopological State Atom Type descriptor | -0.045802469135803 |
| PaDEL | 2D | HybRatio | Fraction of sp3 carbons to sp2 carbons | Hybridization Ratio descriptor | 1 |
| PaDEL | 2D | IC0 | Information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 1.63945211286813 |
| PaDEL | 2D | IC1 | Information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 2.11651926028443 |
| PaDEL | 2D | IC2 | Information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 2.64135741944912 |
| PaDEL | 2D | IC3 | Information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 2.64135741944912 |
| PaDEL | 2D | IC4 | Information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 2.64135741944912 |
| PaDEL | 2D | IC5 | Information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 2.64135741944912 |
| RDKit | 3D | InertialShapeFactor | Inertial shape factor | Geometrical descriptor | 0.000850945150423 |
| 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 | 3127.3325767032 |
| PaDEL | 2D | JGI1 | Mean topological charge index of order 1 | Topological Charge descriptor | 0.34375 |
| PaDEL | 2D | JGI2 | Mean topological charge index of order 2 | Topological Charge descriptor | 0.095238095238095 |
| PaDEL | 2D | JGI3 | Mean topological charge index of order 3 | Topological Charge descriptor | 0.085227272727273 |
| PaDEL | 2D | JGI4 | Mean topological charge index of order 4 | Topological Charge descriptor | 0.02962962962963 |
| PaDEL | 2D | JGI5 | Mean topological charge index of order 5 | Topological Charge descriptor | 0.027777777777778 |
| PaDEL | 2D | JGI6 | Mean topological charge index of order 6 | Topological Charge descriptor | 0.009070294784581 |
| PaDEL | 2D | JGI7 | Mean topological charge index of order 7 | Topological Charge descriptor | 0.015625 |
| PaDEL | 2D | JGT | Global topological charge index | Topological Charge descriptor | 0.606318070157356 |
| RDKit | 2D | Kappa1 | Hall-Kier Kappa1 value | Topological descriptor | 17.26 |
| RDKit | 2D | Kappa2 | Hall-Kier Kappa2 value | Topological descriptor | 8.37728109355212 |
| RDKit | 2D | Kappa3 | Hall-Kier Kappa2 value | Topological descriptor | 6.67281788614342 |
| PaDEL | 3D | Ke | K global shape index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.180543340032398 |
| PaDEL | 3D | Ki | K global shape index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.181309256176679 |
| PaDEL | 2D | Kier1 | First kappa shape index | KappaShape Indices descriptor | 17 |
| PaDEL | 2D | Kier2 | Second kappa shape index | KappaShape Indices descriptor | 8.16326530612245 |
| PaDEL | 2D | Kier3 | Third kappa (κ) shape index | KappaShape Indices descriptor | 6.47933884297521 |
| PaDEL | 3D | Km | K global shape index / weighted by relative mass | PaDEL WHIM descriptor | 0.211825725486922 |
| PaDEL | 3D | Kp | K global shape index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.18858942165304 |
| PaDEL | 3D | Ks | K global shape index / weighted by relative I-state | PaDEL WHIM descriptor | 0.177022573210671 |
| PaDEL | 3D | Ku | K global shape index / unweighted | PaDEL WHIM descriptor | 0.182532035616099 |
| PaDEL | 3D | Kv | K global shape index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.189758508232656 |
| PaDEL | 3D | L1e | 1st component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 6.10500824376838 |
| PaDEL | 3D | L1i | 1st component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 6.42091880720205 |
| PaDEL | 3D | L1m | 1st component size directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 4.23230752137569 |
| PaDEL | 3D | L1p | 1st component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 5.60204455240038 |
| PaDEL | 3D | L1s | 1st component size directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 6.18402506898333 |
| PaDEL | 3D | L1u | 1st component size directional WHIM index / unweighted | PaDEL WHIM descriptor | 6.37153718474037 |
| PaDEL | 3D | L1v | 1st component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 5.47130376886653 |
| PaDEL | 3D | L2e | 2nd component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 4.21118707304851 |
| PaDEL | 3D | L2i | 2nd component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 4.43192782326425 |
| PaDEL | 3D | L2m | 2nd component size directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 2.53925202968226 |
| PaDEL | 3D | L2p | 2nd component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 3.80073175881932 |
| PaDEL | 3D | L2s | 2nd component size directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 4.31289643604968 |
| PaDEL | 3D | L2u | 2nd component size directional WHIM index / unweighted | PaDEL WHIM descriptor | 4.38782877808339 |
| PaDEL | 3D | L2v | 2nd component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 3.68193583894251 |
| PaDEL | 3D | L3e | 3rd component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 3.13998274998576 |
| PaDEL | 3D | L3i | 3rd component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 3.28372662681152 |
| PaDEL | 3D | L3m | 3rd component size directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 2.14700162867588 |
| PaDEL | 3D | L3p | 3rd component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 2.80052882876926 |
| PaDEL | 3D | L3s | 3rd component size directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 3.20430201471594 |
| PaDEL | 3D | L3u | 3rd component size directional WHIM index / unweighted | PaDEL WHIM descriptor | 3.24335519660649 |
| PaDEL | 3D | L3v | 3rd component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 2.74506328421063 |
| RDKit | 2D | LabuteASA | Labute's Approximate Surface Area (ASA from MOE) | MOE-type descriptor | 101.96079332509 |
| PaDEL | 2D | LipoaffinityIndex | Lipoaffinity index | Electrotopological State Atom Type descriptor | 3.18605105582151 |
| PaDEL | 3D | LOBMAX | The maximum L/B ratio | Length Over Breadth descriptor | 1.26945583940609 |
| PaDEL | 3D | LOBMIN | The L/B ratio for the rotation that results in the minimum area | Length Over Breadth descriptor | 1.26196484620041 |
| Pybel | 2D | logP | octanol/water partition coefficient | Molecular property descriptor | 3.3652 |
| PaDEL | 2D | Mare | Mean atomic Allred-Rochow electronegativities (scaled on carbon atom) | Constitutional descriptor | 1.0012972972973 |
| PaDEL | 2D | MATS1c | Moran autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | -1.0515212522508 |
| PaDEL | 2D | MATS1e | Moran autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.322090095692336 |
| PaDEL | 2D | MATS1i | Moran autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | -0.647633124615234 |
| PaDEL | 2D | MATS1m | Moran autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 0.451033362180584 |
| PaDEL | 2D | MATS1p | Moran autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | -0.495360972128659 |
| PaDEL | 2D | MATS1s | Moran autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | -0.392646502316006 |
| PaDEL | 2D | MATS1v | Moran autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | -0.185054522166135 |
| PaDEL | 2D | MATS2c | Moran autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | 0.577555571420895 |
| PaDEL | 2D | MATS2e | Moran autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.733141589410546 |
| PaDEL | 2D | MATS2i | Moran autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 0.145523802872397 |
| PaDEL | 2D | MATS2m | Moran autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 0.346168386621601 |
| PaDEL | 2D | MATS2p | Moran autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 0.332822260195504 |
| PaDEL | 2D | MATS2s | Moran autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | 0.50808387888888 |
| PaDEL | 2D | MATS2v | Moran autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 0.065922095299101 |
| PaDEL | 2D | MATS3c | Moran autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | -0.481365028207809 |
| PaDEL | 2D | MATS3e | Moran autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.242934815814618 |
| PaDEL | 2D | MATS3i | Moran autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | -0.052869160478212 |
| PaDEL | 2D | MATS3m | Moran autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 0.239147581719295 |
| PaDEL | 2D | MATS3p | Moran autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | -0.083777866688889 |
| PaDEL | 2D | MATS3s | Moran autocorrelation - lag 3 / weighted by I-state | Auto correlation descriptor | -0.186410523008239 |
| PaDEL | 2D | MATS3v | Moran autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 0.337818376503617 |
| PaDEL | 2D | MATS4c | Moran autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | 0.424159946845646 |
| PaDEL | 2D | MATS4e | Moran autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.175011401666343 |
| PaDEL | 2D | MATS4i | Moran autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 0.047883267565846 |
| PaDEL | 2D | MATS4m | Moran autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | -0.407000201847254 |
| PaDEL | 2D | MATS4p | Moran autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | -0.124924891422926 |
| PaDEL | 2D | MATS4s | Moran autocorrelation - lag 4 / weighted by I-state | Auto correlation descriptor | 0.295305207372076 |
| PaDEL | 2D | MATS4v | Moran autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | -0.106883170458749 |
| PaDEL | 2D | MATS5c | Moran autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | -0.129132002811811 |
| PaDEL | 2D | MATS5e | Moran autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.571612957272335 |
| PaDEL | 2D | MATS5i | Moran autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 0.090888803566139 |
| PaDEL | 2D | MATS5m | Moran autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | -0.519295072167744 |
| PaDEL | 2D | MATS5p | Moran autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | -0.016653356617465 |
| PaDEL | 2D | MATS5s | Moran autocorrelation - lag 5 / weighted by I-state | Auto correlation descriptor | -0.487952401901824 |
| PaDEL | 2D | MATS5v | Moran autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | -0.17381672627875 |
| PaDEL | 2D | MATS6c | Moran autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | -0.023248756413973 |
| PaDEL | 2D | MATS6e | Moran autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.271762851919111 |
| PaDEL | 2D | MATS6i | Moran autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | -0.236941364288161 |
| PaDEL | 2D | MATS6m | Moran autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | -0.504817498646183 |
| PaDEL | 2D | MATS6p | Moran autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | -0.299202159340003 |
| PaDEL | 2D | MATS6s | Moran autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | -0.137850289359128 |
| PaDEL | 2D | MATS6v | Moran autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | -0.342592704529589 |
| PaDEL | 2D | MATS7c | Moran autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | -0.07601915784864 |
| PaDEL | 2D | MATS7e | Moran autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.319204539647544 |
| PaDEL | 2D | MATS7i | Moran autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 0.152326640670646 |
| PaDEL | 2D | MATS7m | Moran autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | -0.228140102742028 |
| PaDEL | 2D | MATS7p | Moran autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 0.075801743877289 |
| PaDEL | 2D | MATS7s | Moran autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | -0.293104586495011 |
| PaDEL | 2D | MATS7v | Moran autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | -0.147950889247607 |
| PaDEL | 2D | MATS8c | Moran autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | 0.034374678777244 |
| PaDEL | 2D | MATS8e | Moran autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.194931674053276 |
| PaDEL | 2D | MATS8i | Moran autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | -0.186845865717764 |
| PaDEL | 2D | MATS8m | Moran autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 0.09423572584562 |
| PaDEL | 2D | MATS8p | Moran autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | -0.065294974765709 |
| PaDEL | 2D | MATS8s | Moran autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | 0.131899989597087 |
| PaDEL | 2D | MATS8v | Moran autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | -0.164897041486803 |
| RDKit | 2D | MaxAbsEStateIndex | Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) | Topological descriptor | 11.9795677437642 |
| RDKit | 2D | MaxAbsPartialCharge | Returns molecular charge descriptors | Topological descriptor | 0.483197373077749 |
| 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 | 5.54377143347051 |
| 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 | 4.71894290123457 |
| PaDEL | 2D | maxdO | Maximum atom-type E-State: =O | Electrotopological State Atom Type descriptor | 12.1338887314185 |
| 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 | 5.13388873141849 |
| 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 | 4.97956774376417 |
| RDKit | 2D | MaxEStateIndex | Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) | Topological descriptor | 11.9795677437642 |
| PaDEL | 2D | maxHBa | Maximum E-States for (strong) Hydrogen Bond acceptors | Electrotopological State Atom Type descriptor | 12.1338887314185 |
| PaDEL | 2D | maxHCsats | Maximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | 0.685570130315501 |
| RDKit | 2D | MaxPartialCharge | Returns molecular charge descriptors | Topological descriptor | 0.483197373077749 |
| PaDEL | 2D | maxsCH3 | Maximum atom-type E-State: -CH3 | Electrotopological State Atom Type descriptor | 1.65699532487892 |
| PaDEL | 2D | maxssCH2 | Maximum atom-type E-State: -CH2- | Electrotopological State Atom Type descriptor | 0.167408264746228 |
| PaDEL | 2D | maxssO | Maximum atom-type E-State: -O- | Electrotopological State Atom Type descriptor | 5.05635802469136 |
| PaDEL | 2D | McGowan_Volume | McGowan characteristic volume | McGowan Volume descriptor | 2.0559 |
| PaDEL | 2D | MDEC.11 | Molecular distance edge between all primary carbons | MDE descriptor | 0.825481812223657 |
| PaDEL | 2D | MDEC.12 | Molecular distance edge between all primary and secondary carbons | MDE descriptor | 4.04416123120709 |
| PaDEL | 2D | MDEC.22 | Molecular distance edge between all secondary carbons | MDE descriptor | 1.14471424255333 |
| PaDEL | 2D | MDEO.11 | Molecular distance edge between all primary oxygens | MDE descriptor | 0.25 |
| PaDEL | 2D | MDEO.12 | Molecular distance edge between all primary and secondary oxygens | MDE descriptor | 3.78929141627599 |
| PaDEL | 2D | MDEO.22 | Molecular distance edge between all secondary oxygens | MDE descriptor | 3.78929141627599 |
| PaDEL | 2D | meanI | Mean intrinsic state values I | Electrotopological State Atom Type descriptor | 2.71314451706609 |
| PaDEL | 2D | Mi | Mean first first ionization potentials (scaled on carbon atom) | Constitutional descriptor | 7.74155996115876 |
| PaDEL | 2D | MIC0 | Modified information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 20.5327473963133 |
| PaDEL | 2D | MIC1 | Modified information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 27.2996303640008 |
| PaDEL | 2D | MIC2 | Modified information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 27.8285753985558 |
| PaDEL | 2D | MIC3 | Modified information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 27.8285753985558 |
| PaDEL | 2D | MIC4 | Modified information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 27.8285753985558 |
| PaDEL | 2D | MIC5 | Modified information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 27.8285753985558 |
| RDKit | 2D | MinAbsEStateIndex | Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) | Topological descriptor | 0.092785493827161 |
| RDKit | 2D | MinAbsPartialCharge | Returns molecular charge descriptors | Topological descriptor | 0.286857424491846 |
| PaDEL | 2D | mindO | Minimum atom-type E-State: =O | Electrotopological State Atom Type descriptor | 12.1338887314185 |
| PaDEL | 2D | mindsssP | Minimum atom-type E-State: ->P= | Electrotopological State Atom Type descriptor | -5.23204303840878 |
| RDKit | 2D | MinEStateIndex | Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) | Topological descriptor | -3.91338734567901 |
| PaDEL | 2D | minHBa | Minimum E-States for (strong) Hydrogen Bond acceptors | Electrotopological State Atom Type descriptor | 4.99144825522802 |
| PaDEL | 2D | minHCsats | Minimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | 0.472886887265194 |
| RDKit | 2D | MinPartialCharge | Returns molecular charge descriptors | Topological descriptor | -0.286857424491846 |
| PaDEL | 2D | minsCH3 | Minimum atom-type E-State: -CH3 | Electrotopological State Atom Type descriptor | 1.65699532487892 |
| PaDEL | 2D | minssCH2 | Minimum atom-type E-State: -CH2- | Electrotopological State Atom Type descriptor | 0.167408264746228 |
| PaDEL | 2D | minssO | Minimum atom-type E-State: -O- | Electrotopological State Atom Type descriptor | 4.99144825522802 |
| PaDEL | 2D | MLFER_A | Overall or summation solute hydrogen bond acidity | MLFER descriptor | 0.003 |
| PaDEL | 2D | MLFER_BH | Overall or summation solute hydrogen bond basicity | MLFER descriptor | 3.4 |
| PaDEL | 2D | MLFER_BO | Overall or summation solute hydrogen bond basicity | MLFER descriptor | 3.434 |
| PaDEL | 2D | MLFER_E | Excessive molar refraction | MLFER descriptor | 0.21 |
| PaDEL | 2D | MLFER_L | Solute gas-hexadecane partition coefficient | MLFER descriptor | 9.336 |
| PaDEL | 2D | MLFER_S | Combined dipolarity/polarizability | MLFER descriptor | 2.568 |
| PaDEL | 2D | MLogP | Mannhold LogP | Mannhold LogP descriptor | 1.35 |
| RDKit | 2D | MolLogP | Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999) | Molecular property descriptor | 3.3652 |
| RDKit | 2D | MolMR | Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999) | Molecular property descriptor | 62.8020000000001 |
| RDKit | 2D | MolWt | The average molecular weight of the molecule | Molecular property descriptor | 290.189 |
| PaDEL | 3D | MOMI.R | Radius of gyration | Moment Of Inertia descriptor | 5.9911442131159 |
| PaDEL | 3D | MOMI.X | Moment of inertia along X axis | Moment Of Inertia descriptor | 1963.87435369763 |
| PaDEL | 3D | MOMI.XY | X/Y | Moment Of Inertia descriptor | 1.09894202068088 |
| PaDEL | 3D | MOMI.XZ | X/Z | Moment Of Inertia descriptor | 1.51539443748646 |
| PaDEL | 3D | MOMI.Y | Moment of inertia along Y axis | Moment Of Inertia descriptor | 1787.05911389288 |
| PaDEL | 3D | MOMI.YZ | Y/Z | Moment Of Inertia descriptor | 1.37895758735985 |
| PaDEL | 3D | MOMI.Z | Moment of inertia along Z axis | Moment Of Inertia descriptor | 1295.9492955214 |
| PaDEL | 2D | Mp | Mean atomic polarizabilities (scaled on carbon atom) | Constitutional descriptor | 0.640392620165076 |
| PaDEL | 2D | MPC2 | Molecular path count of order 2 | Path Count descriptor | 21 |
| PaDEL | 2D | MPC3 | Molecular path count of order 3 | Path Count descriptor | 22 |
| PaDEL | 2D | MPC4 | Molecular path count of order 4 | Path Count descriptor | 27 |
| PaDEL | 2D | MPC5 | Molecular path count of order 5 | Path Count descriptor | 20 |
| PaDEL | 2D | MPC6 | Molecular path count of order 6 | Path Count descriptor | 18 |
| PaDEL | 2D | MPC7 | Molecular path count of order 7 | Path Count descriptor | 8 |
| PaDEL | 2D | MPC8 | Molecular path count of order 8 | Path Count descriptor | 4 |
| PaDEL | 2D | Mpe | Mean atomic Pauling electronegativities (scaled on carbon atom) | Constitutional descriptor | 0.984207737148913 |
| Pybel | 2D | MR | molar refractivity | Molecular property descriptor | 63.322 |
| PaDEL | 2D | Mse | Mean atomic Sanderson electronegativities (scaled on carbon atom) | Constitutional descriptor | 1.02769630519084 |
| PaDEL | 2D | Mv | Mean atomic van der Waals volumes (scaled on carbon atom) | Constitutional descriptor | 0.562053547950555 |
| PaDEL | 2D | MW | Molecular weight | PaDEL Weight descriptor | 290.068426240001 |
| Pybel | 2D | MW | Molecular weight | PaDEL Weight descriptor | 290.187722 |
| PaDEL | 2D | MWC10 | Molecular walk count of order 10 | WalkCount descriptor | 11.0946638294314 |
| PaDEL | 2D | MWC2 | Molecular walk count of order 2 | WalkCount descriptor | 4.31748811353631 |
| PaDEL | 2D | MWC3 | Molecular walk count of order 3 | WalkCount descriptor | 5.08140436498446 |
| PaDEL | 2D | MWC4 | Molecular walk count of order 4 | WalkCount descriptor | 5.96870755998537 |
| PaDEL | 2D | MWC5 | Molecular walk count of order 5 | WalkCount descriptor | 6.76272950693188 |
| PaDEL | 2D | MWC6 | Molecular walk count of order 6 | WalkCount descriptor | 7.66809370908241 |
| PaDEL | 2D | MWC7 | Molecular walk count of order 7 | WalkCount descriptor | 8.46989191829822 |
| PaDEL | 2D | MWC8 | Molecular walk count of order 8 | WalkCount descriptor | 9.37982994995476 |
| PaDEL | 2D | MWC9 | Molecular walk count of order 9 | WalkCount descriptor | 10.1835783842921 |
| PaDEL | 2D | nAtom | Number of atoms | Atom Count descriptor | 37 |
| PaDEL | 2D | nAtomLC | Number of atoms in the largest chain | Largest Chain descriptor | 17 |
| PaDEL | 2D | nAtomP | Number of atoms in the largest pi system | Largest Pi System descriptor | 9 |
| PaDEL | 2D | nBonds | Number of bonds | PaDEL Bond Count descriptor | 16 |
| PaDEL | 2D | nBonds2 | Total number of bonds (including bonds to hydrogens) | PaDEL Bond Count descriptor | 36 |
| PaDEL | 2D | nBondsD | Number of double bonds | PaDEL Bond Count descriptor | 2 |
| PaDEL | 2D | nBondsD2 | Total number of double bonds | PaDEL Bond Count descriptor | 2 |
| 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 | 2 |
| PaDEL | 2D | nBondsS | Number of single bonds (including bonds with hydrogen) | PaDEL Bond Count descriptor | 34 |
| PaDEL | 2D | nBondsS2 | Total number of single bonds | PaDEL Bond Count descriptor | 34 |
| PaDEL | 2D | nBondsS3 | Total number of single bonds | PaDEL Bond Count descriptor | 14 |
| PaDEL | 2D | nC | Number of carbon atoms | Atom Count descriptor | 8 |
| PaDEL | 2D | ndO | Count of atom-type E-State: =O | Electrotopological State Atom Type descriptor | 2 |
| PaDEL | 2D | ndsssP | Count of atom-type E-State: ->P= | Electrotopological State Atom Type descriptor | 2 |
| PaDEL | 2D | nH | Number of hydrogen atoms | Atom Count descriptor | 20 |
| PaDEL | 2D | nHBa | Count of E-States for (strong) Hydrogen Bond acceptors | Electrotopological State Atom Type descriptor | 7 |
| PaDEL | 2D | nHBAcc | Number of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm) | PaDEL HBond Acceptor Count descriptor | 7 |
| PaDEL | 2D | nHBAcc_Lipinski | Number of hydrogen bond acceptors | PaDEL HBond Acceptor Count descriptor | 7 |
| PaDEL | 2D | nHBAcc2 | Number of hydrogen bond acceptors | PaDEL HBond Acceptor Count descriptor | 7 |
| PaDEL | 2D | nHBAcc3 | Number of hydrogen bond acceptors | PaDEL HBond Acceptor Count descriptor | 7 |
| PaDEL | 2D | nHCsats | Count of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | 8 |
| PaDEL | 2D | nHeavyAtom | Number of heavy atoms (i.e. not hydrogen) | Atom Count descriptor | 17 |
| PaDEL | 2D | nO | Number of oxygen atoms | Atom Count descriptor | 7 |
| RDKit | 1D | NOCount | Number of Nitrogens and Oxygens | Constitutional descriptor | 7 |
| PaDEL | 2D | nP | Number of phosphorus atoms | Atom Count descriptor | 2 |
| RDKit | 3D | NPR1 | Normalized principal moments ratio 1 | Geometrical descriptor | 0.63673393679407 |
| RDKit | 3D | NPR2 | Normalized principal moments ratio 2 | Geometrical descriptor | 0.914884998705876 |
| PaDEL | 2D | nRotB | Number of rotatable bonds, excluding terminal bonds | PaDEL Rotatable Bonds Count descriptor | 10 |
| PaDEL | 2D | nRotBt | Number of rotatable bonds, including terminal bonds | PaDEL Rotatable Bonds Count descriptor | 14 |
| PaDEL | 2D | nsCH3 | Count of atom-type E-State: -CH3 | Electrotopological State Atom Type descriptor | 4 |
| PaDEL | 2D | nssCH2 | Count of atom-type E-State: -CH2- | Electrotopological State Atom Type descriptor | 4 |
| PaDEL | 2D | nssO | Count of atom-type E-State: -O- | Electrotopological State Atom Type descriptor | 5 |
| RDKit | 1D | NumHAcceptors | Number of Hydrogen Bond Acceptors | Constitutional descriptor | 7 |
| RDKit | 1D | NumHeteroatoms | Number of Heteroatoms | Constitutional descriptor | 9 |
| RDKit | 1D | NumRotatableBonds | Number of Rotatable Bonds | Constitutional descriptor | 10 |
| RDKit | 1D | NumValenceElectrons | The number of valence electrons the molecule has | Constitutional descriptor | 104 |
| PaDEL | 3D | P1e | 1st component shape directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.453695560021598 |
| PaDEL | 3D | P1i | 1st component shape directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.454206170784452 |
| PaDEL | 3D | P1m | 1st component shape directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.474550483657948 |
| PaDEL | 3D | P1p | 1st component shape directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.45905961443536 |
| PaDEL | 3D | P1s | 1st component shape directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.451348382140447 |
| PaDEL | 3D | P1u | 1st component shape directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.455021357077399 |
| PaDEL | 3D | P1v | 1st component shape directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.459839005488438 |
| PaDEL | 3D | P2e | 2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.312955658890826 |
| PaDEL | 3D | P2i | 2nd component shape directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.313507930288735 |
| PaDEL | 3D | P2m | 2nd component shape directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.284715435428346 |
| PaDEL | 3D | P2p | 2nd component shape directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.311451013903169 |
| PaDEL | 3D | P2s | 2nd component shape directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.314781846295192 |
| PaDEL | 3D | P2u | 2nd component shape directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.313355434856201 |
| PaDEL | 3D | P2v | 2nd component shape directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.309450505030598 |
| RDKit | 3D | PBF | Plane of Best Fit | Geometrical descriptor | 1.24741176881234 |
| RDKit | 2D | PEOE_VSA14 | MOE Charge VSA Descriptor 14 | MOE-type descriptor | 15.6453942462643 |
| RDKit | 2D | PEOE_VSA2 | MOE Charge VSA Descriptor 2 | MOE-type descriptor | 18.0949886468473 |
| RDKit | 2D | PEOE_VSA3 | MOE Charge VSA Descriptor 3 | MOE-type descriptor | 9.13009656986266 |
| RDKit | 2D | PEOE_VSA4 | MOE Charge VSA Descriptor 4 | MOE-type descriptor | 4.31063136962359 |
| RDKit | 2D | PEOE_VSA7 | MOE Charge VSA Descriptor 7 | MOE-type descriptor | 27.6949487987625 |
| RDKit | 2D | PEOE_VSA9 | MOE Charge VSA Descriptor 9 | MOE-type descriptor | 26.4275278580517 |
| PaDEL | 2D | PetitjeanNumber | Petitjean number | Petitjean Number descriptor | 0.5 |
| PaDEL | 2D | piPC1 | Conventional bond order ID number of order 1 | Path Count descriptor | 2.94443897916644 |
| PaDEL | 2D | piPC2 | Conventional bond order ID number of order 2 | Path Count descriptor | 3.3322045101752 |
| PaDEL | 2D | piPC3 | Conventional bond order ID number of order 3 | Path Count descriptor | 3.36729582998647 |
| PaDEL | 2D | piPC4 | Conventional bond order ID number of order 4 | Path Count descriptor | 3.66356164612965 |
| PaDEL | 2D | piPC5 | Conventional bond order ID number of order 5 | Path Count descriptor | 3.2188758248682 |
| PaDEL | 2D | piPC6 | Conventional bond order ID number of order 6 | Path Count descriptor | 3.13549421592915 |
| PaDEL | 2D | piPC7 | Conventional bond order ID number of order 7 | Path Count descriptor | 2.19722457733622 |
| PaDEL | 2D | piPC8 | Conventional bond order ID number of order 8 | Path Count descriptor | 1.6094379124341 |
| RDKit | 3D | PMI1 | First Principal moment of Inertia | Geometrical descriptor | 1075.13979984658 |
| RDKit | 3D | PMI2 | Second Principal moment of Inertia | Geometrical descriptor | 1544.80422284982 |
| RDKit | 3D | PMI3 | Third Principal moment of Inertia | Geometrical descriptor | 1688.52284717203 |
| PaDEL | 3D | PNSA.1 | Partial negative surface area -- sum of surface area on negative parts of molecule | CPSA descriptor | 152.190218225568 |
| PaDEL | 3D | PNSA.2 | Partial negative surface area * total negative charge on the molecule | CPSA descriptor | -291.379223850847 |
| PaDEL | 3D | PNSA.3 | Charge weighted partial negative surface area | CPSA descriptor | -29.2999084281953 |
| PaDEL | 3D | PPSA.1 | Partial positive surface area -- sum of surface area on positive parts of molecule | CPSA descriptor | 472.463963729982 |
| PaDEL | 3D | PPSA.2 | Partial positive surface area * total positive charge on the molecule | CPSA descriptor | 904.566565803174 |
| PaDEL | 3D | PPSA.3 | Charge weighted partial positive surface area | CPSA descriptor | 24.713006494481 |
| RDKit | 2D | qed | Quantitative estimation of drug-likeness | Topological descriptor | 0.570400444365358 |
| PaDEL | 2D | R_TpiPCTPC | Ratio of total conventional bond order (up to order 10) with total path count (up to order 10) | Path Count descriptor | 1.2156862745098 |
| RDKit | 3D | RadiusOfGyration | Radius of gyration | Geometrical descriptor | 2.82449738508519 |
| PaDEL | 3D | RDF100e | Radial distribution function - 100 / weighted by relative Sanderson electronegativities | RDF descriptor | 0.074658261789195 |
| PaDEL | 3D | RDF100i | Radial distribution function - 100 / weighted by relative first ionization potential | RDF descriptor | 0.122204554919825 |
| PaDEL | 3D | RDF100m | Radial distribution function - 100 / weighted by relative mass | RDF descriptor | 0.000590162589509 |
| PaDEL | 3D | RDF100p | Radial distribution function - 100 / weighted by relative polarizabilities | RDF descriptor | 0.013358511460313 |
| PaDEL | 3D | RDF100s | Radial distribution function - 100 / weighted by relative I-state | RDF descriptor | 0.027361055585962 |
| PaDEL | 3D | RDF100u | Radial distribution function - 100 / unweighted | RDF descriptor | 0.083793232732008 |
| PaDEL | 3D | RDF100v | Radial distribution function - 100 / weighted by relative van der Waals volumes | RDF descriptor | 0.006149949200433 |
| PaDEL | 3D | RDF105e | Radial distribution function - 105 / weighted by relative Sanderson electronegativities | RDF descriptor | 1.5040514413157E-19 |
| PaDEL | 3D | RDF105i | Radial distribution function - 105 / weighted by relative first ionization potential | RDF descriptor | 2.46191021003797E-19 |
| PaDEL | 3D | RDF105m | Radial distribution function - 105 / weighted by relative mass | RDF descriptor | 1.1889305645343E-21 |
| PaDEL | 3D | RDF105p | Radial distribution function - 105 / weighted by relative polarizabilities | RDF descriptor | 2.69118084646105E-20 |
| PaDEL | 3D | RDF105s | Radial distribution function - 105 / weighted by relative I-state | RDF descriptor | 5.51210731455047E-20 |
| PaDEL | 3D | RDF105u | Radial distribution function - 105 / unweighted | RDF descriptor | 1.68808286508108E-19 |
| PaDEL | 3D | RDF105v | Radial distribution function - 105 / weighted by relative van der Waals volumes | RDF descriptor | 1.23895731527309E-20 |
| PaDEL | 3D | RDF10e | Radial distribution function - 010 / weighted by relative Sanderson electronegativities | RDF descriptor | 7.7504354949751 |
| PaDEL | 3D | RDF10i | Radial distribution function - 010 / weighted by relative first ionization potential | RDF descriptor | 9.91587088917917 |
| PaDEL | 3D | RDF10m | Radial distribution function - 010 / weighted by relative mass | RDF descriptor | 0.689085467564926 |
| PaDEL | 3D | RDF10p | Radial distribution function - 010 / weighted by relative polarizabilities | RDF descriptor | 3.27843216056885 |
| PaDEL | 3D | RDF10s | Radial distribution function - 010 / weighted by relative I-state | RDF descriptor | 4.82384381034898 |
| PaDEL | 3D | RDF10u | Radial distribution function - 010 / unweighted | RDF descriptor | 8.21091657120776 |
| PaDEL | 3D | RDF10v | Radial distribution function - 010 / weighted by relative van der Waals volumes | RDF descriptor | 2.22445149518676 |
| PaDEL | 3D | RDF110e | Radial distribution function - 110 / weighted by relative Sanderson electronegativities | RDF descriptor | 5.84417767392539E-59 |
| PaDEL | 3D | RDF110i | Radial distribution function - 110 / weighted by relative first ionization potential | RDF descriptor | 9.56605624613928E-59 |
| PaDEL | 3D | RDF110m | Radial distribution function - 110 / weighted by relative mass | RDF descriptor | 4.61973657963498E-61 |
| PaDEL | 3D | RDF110p | Radial distribution function - 110 / weighted by relative polarizabilities | RDF descriptor | 1.04569156262535E-59 |
| PaDEL | 3D | RDF110s | Radial distribution function - 110 / weighted by relative I-state | RDF descriptor | 2.14179738930984E-59 |
| PaDEL | 3D | RDF110u | Radial distribution function - 110 / unweighted | RDF descriptor | 6.55925450476138E-59 |
| PaDEL | 3D | RDF110v | Radial distribution function - 110 / weighted by relative van der Waals volumes | RDF descriptor | 4.81412169954215E-60 |
| PaDEL | 3D | RDF115e | Radial distribution function - 115 / weighted by relative Sanderson electronegativities | RDF descriptor | 4.37985805955693E-120 |
| PaDEL | 3D | RDF115i | Radial distribution function - 115 / weighted by relative first ionization potential | RDF descriptor | 7.16918117235923E-120 |
| PaDEL | 3D | RDF115m | Radial distribution function - 115 / weighted by relative mass | RDF descriptor | 3.46221344050167E-122 |
| PaDEL | 3D | RDF115p | Radial distribution function - 115 / weighted by relative polarizabilities | RDF descriptor | 7.83682645175138E-121 |
| PaDEL | 3D | RDF115s | Radial distribution function - 115 / weighted by relative I-state | RDF descriptor | 1.60514773521693E-120 |
| PaDEL | 3D | RDF115u | Radial distribution function - 115 / unweighted | RDF descriptor | 4.91576493910185E-120 |
| PaDEL | 3D | RDF115v | Radial distribution function - 115 / weighted by relative van der Waals volumes | RDF descriptor | 3.60789334306211E-121 |
| PaDEL | 3D | RDF120e | Radial distribution function - 120 / weighted by relative Sanderson electronegativities | RDF descriptor | 6.33100368987225E-203 |
| PaDEL | 3D | RDF120i | Radial distribution function - 120 / weighted by relative first ionization potential | RDF descriptor | 1.03629185782702E-202 |
| PaDEL | 3D | RDF120m | Radial distribution function - 120 / weighted by relative mass | RDF descriptor | 5.00456539204805E-205 |
| PaDEL | 3D | RDF120p | Radial distribution function - 120 / weighted by relative polarizabilities | RDF descriptor | 1.13279874617547E-203 |
| PaDEL | 3D | RDF120s | Radial distribution function - 120 / weighted by relative I-state | RDF descriptor | 2.32021131650017E-203 |
| PaDEL | 3D | RDF120u | Radial distribution function - 120 / unweighted | RDF descriptor | 7.10564715678177E-203 |
| PaDEL | 3D | RDF120v | Radial distribution function - 120 / weighted by relative van der Waals volumes | RDF descriptor | 5.21514299253396E-204 |
| PaDEL | 3D | RDF125e | Radial distribution function - 125 / weighted by relative Sanderson electronegativities | RDF descriptor | 1.76506621326905E-307 |
| PaDEL | 3D | RDF125i | Radial distribution function - 125 / weighted by relative first ionization potential | RDF descriptor | 2.88915286570176E-307 |
| PaDEL | 3D | RDF125m | Radial distribution function - 125 / weighted by relative mass | RDF descriptor | 1.3952589065349e-309 |
| PaDEL | 3D | RDF125p | Radial distribution function - 125 / weighted by relative polarizabilities | RDF descriptor | 3.158211385197e-308 |
| PaDEL | 3D | RDF125s | Radial distribution function - 125 / weighted by relative I-state | RDF descriptor | 6.46868459253985e-308 |
| PaDEL | 3D | RDF125u | Radial distribution function - 125 / unweighted | RDF descriptor | 1.98103465646533E-307 |
| PaDEL | 3D | RDF125v | Radial distribution function - 125 / weighted by relative van der Waals volumes | RDF descriptor | 1.45396735563651e-308 |
| PaDEL | 3D | RDF15e | Radial distribution function - 015 / weighted by relative Sanderson electronegativities | RDF descriptor | 10.8370076588494 |
| PaDEL | 3D | RDF15i | Radial distribution function - 015 / weighted by relative first ionization potential | RDF descriptor | 10.2777798852302 |
| PaDEL | 3D | RDF15m | Radial distribution function - 015 / weighted by relative mass | RDF descriptor | 18.506210461243 |
| PaDEL | 3D | RDF15p | Radial distribution function - 015 / weighted by relative polarizabilities | RDF descriptor | 8.50884569723632 |
| PaDEL | 3D | RDF15s | Radial distribution function - 015 / weighted by relative I-state | RDF descriptor | 9.25091462110076 |
| PaDEL | 3D | RDF15u | Radial distribution function - 015 / unweighted | RDF descriptor | 9.41357160809769 |
| PaDEL | 3D | RDF15v | Radial distribution function - 015 / weighted by relative van der Waals volumes | RDF descriptor | 8.30463179946755 |
| PaDEL | 3D | RDF20e | Radial distribution function - 020 / weighted by relative Sanderson electronegativities | RDF descriptor | 8.87588614751069 |
| PaDEL | 3D | RDF20i | Radial distribution function - 020 / weighted by relative first ionization potential | RDF descriptor | 10.5601953001694 |
| PaDEL | 3D | RDF20m | Radial distribution function - 020 / weighted by relative mass | RDF descriptor | 0.782232841762573 |
| PaDEL | 3D | RDF20p | Radial distribution function - 020 / weighted by relative polarizabilities | RDF descriptor | 1.80969770971442 |
| PaDEL | 3D | RDF20s | Radial distribution function - 020 / weighted by relative I-state | RDF descriptor | 7.50493099951634 |
| PaDEL | 3D | RDF20u | Radial distribution function - 020 / unweighted | RDF descriptor | 7.53747498484717 |
| PaDEL | 3D | RDF20v | Radial distribution function - 020 / weighted by relative van der Waals volumes | RDF descriptor | 1.58393519929311 |
| PaDEL | 3D | RDF25e | Radial distribution function - 025 / weighted by relative Sanderson electronegativities | RDF descriptor | 28.7376409488988 |
| PaDEL | 3D | RDF25i | Radial distribution function - 025 / weighted by relative first ionization potential | RDF descriptor | 36.181782018911 |
| PaDEL | 3D | RDF25m | Radial distribution function - 025 / weighted by relative mass | RDF descriptor | 14.5239201115051 |
| PaDEL | 3D | RDF25p | Radial distribution function - 025 / weighted by relative polarizabilities | RDF descriptor | 6.72237349987834 |
| PaDEL | 3D | RDF25s | Radial distribution function - 025 / weighted by relative I-state | RDF descriptor | 37.8866161833969 |
| PaDEL | 3D | RDF25u | Radial distribution function - 025 / unweighted | RDF descriptor | 25.3156708548594 |
| PaDEL | 3D | RDF25v | Radial distribution function - 025 / weighted by relative van der Waals volumes | RDF descriptor | 6.33690644148527 |
| PaDEL | 3D | RDF30e | Radial distribution function - 030 / weighted by relative Sanderson electronegativities | RDF descriptor | 13.7574552185257 |
| PaDEL | 3D | RDF30i | Radial distribution function - 030 / weighted by relative first ionization potential | RDF descriptor | 16.6852029988698 |
| PaDEL | 3D | RDF30m | Radial distribution function - 030 / weighted by relative mass | RDF descriptor | 11.6721817388762 |
| PaDEL | 3D | RDF30p | Radial distribution function - 030 / weighted by relative polarizabilities | RDF descriptor | 7.92659568824183 |
| PaDEL | 3D | RDF30s | Radial distribution function - 030 / weighted by relative I-state | RDF descriptor | 11.5845193576899 |
| PaDEL | 3D | RDF30u | Radial distribution function - 030 / unweighted | RDF descriptor | 12.8911618478865 |
| PaDEL | 3D | RDF30v | Radial distribution function - 030 / weighted by relative van der Waals volumes | RDF descriptor | 5.4538632111437 |
| PaDEL | 3D | RDF35e | Radial distribution function - 035 / weighted by relative Sanderson electronegativities | RDF descriptor | 14.954145812994 |
| PaDEL | 3D | RDF35i | Radial distribution function - 035 / weighted by relative first ionization potential | RDF descriptor | 16.662209068822 |
| PaDEL | 3D | RDF35m | Radial distribution function - 035 / weighted by relative mass | RDF descriptor | 13.6772096911344 |
| PaDEL | 3D | RDF35p | Radial distribution function - 035 / weighted by relative polarizabilities | RDF descriptor | 5.44593198643234 |
| PaDEL | 3D | RDF35s | Radial distribution function - 035 / weighted by relative I-state | RDF descriptor | 17.89205109497 |
| PaDEL | 3D | RDF35u | Radial distribution function - 035 / unweighted | RDF descriptor | 12.4384886648771 |
| PaDEL | 3D | RDF35v | Radial distribution function - 035 / weighted by relative van der Waals volumes | RDF descriptor | 5.18453059317478 |
| PaDEL | 3D | RDF40e | Radial distribution function - 040 / weighted by relative Sanderson electronegativities | RDF descriptor | 11.4120836579863 |
| PaDEL | 3D | RDF40i | Radial distribution function - 040 / weighted by relative first ionization potential | RDF descriptor | 13.1686265771152 |
| PaDEL | 3D | RDF40m | Radial distribution function - 040 / weighted by relative mass | RDF descriptor | 10.5655048534386 |
| PaDEL | 3D | RDF40p | Radial distribution function - 040 / weighted by relative polarizabilities | RDF descriptor | 8.23222147220236 |
| PaDEL | 3D | RDF40s | Radial distribution function - 040 / weighted by relative I-state | RDF descriptor | 10.7008494531102 |
| PaDEL | 3D | RDF40u | Radial distribution function - 040 / unweighted | RDF descriptor | 10.671060754712 |
| PaDEL | 3D | RDF40v | Radial distribution function - 040 / weighted by relative van der Waals volumes | RDF descriptor | 5.67533542491174 |
| PaDEL | 3D | RDF45e | Radial distribution function - 045 / weighted by relative Sanderson electronegativities | RDF descriptor | 26.4749349503185 |
| PaDEL | 3D | RDF45i | Radial distribution function - 045 / weighted by relative first ionization potential | RDF descriptor | 32.1621686590583 |
| PaDEL | 3D | RDF45m | Radial distribution function - 045 / weighted by relative mass | RDF descriptor | 7.50011765910749 |
| PaDEL | 3D | RDF45p | Radial distribution function - 045 / weighted by relative polarizabilities | RDF descriptor | 9.18359725890978 |
| PaDEL | 3D | RDF45s | Radial distribution function - 045 / weighted by relative I-state | RDF descriptor | 25.0785519458695 |
| PaDEL | 3D | RDF45u | Radial distribution function - 045 / unweighted | RDF descriptor | 24.4729861586067 |
| PaDEL | 3D | RDF45v | Radial distribution function - 045 / weighted by relative van der Waals volumes | RDF descriptor | 7.36682724428519 |
| PaDEL | 3D | RDF50e | Radial distribution function - 050 / weighted by relative Sanderson electronegativities | RDF descriptor | 44.7655607310778 |
| PaDEL | 3D | RDF50i | Radial distribution function - 050 / weighted by relative first ionization potential | RDF descriptor | 51.2475198636699 |
| PaDEL | 3D | RDF50m | Radial distribution function - 050 / weighted by relative mass | RDF descriptor | 16.7438640768339 |
| PaDEL | 3D | RDF50p | Radial distribution function - 050 / weighted by relative polarizabilities | RDF descriptor | 13.2381419147257 |
| PaDEL | 3D | RDF50s | Radial distribution function - 050 / weighted by relative I-state | RDF descriptor | 52.7407481309714 |
| PaDEL | 3D | RDF50u | Radial distribution function - 050 / unweighted | RDF descriptor | 37.7818690763445 |
| PaDEL | 3D | RDF50v | Radial distribution function - 050 / weighted by relative van der Waals volumes | RDF descriptor | 12.71848443668 |
| PaDEL | 3D | RDF55e | Radial distribution function - 055 / weighted by relative Sanderson electronegativities | RDF descriptor | 14.9171842046501 |
| PaDEL | 3D | RDF55i | Radial distribution function - 055 / weighted by relative first ionization potential | RDF descriptor | 20.8353909264997 |
| PaDEL | 3D | RDF55m | Radial distribution function - 055 / weighted by relative mass | RDF descriptor | 1.36349263159343 |
| PaDEL | 3D | RDF55p | Radial distribution function - 055 / weighted by relative polarizabilities | RDF descriptor | 5.23636315960631 |
| PaDEL | 3D | RDF55s | Radial distribution function - 055 / weighted by relative I-state | RDF descriptor | 8.05801256598837 |
| PaDEL | 3D | RDF55u | Radial distribution function - 055 / unweighted | RDF descriptor | 15.6113093778736 |
| PaDEL | 3D | RDF55v | Radial distribution function - 055 / weighted by relative van der Waals volumes | RDF descriptor | 2.97072229283509 |
| PaDEL | 3D | RDF60e | Radial distribution function - 060 / weighted by relative Sanderson electronegativities | RDF descriptor | 24.5192154807625 |
| PaDEL | 3D | RDF60i | Radial distribution function - 060 / weighted by relative first ionization potential | RDF descriptor | 28.4737876770411 |
| PaDEL | 3D | RDF60m | Radial distribution function - 060 / weighted by relative mass | RDF descriptor | 12.1156410400591 |
| PaDEL | 3D | RDF60p | Radial distribution function - 060 / weighted by relative polarizabilities | RDF descriptor | 13.0334029049342 |
| PaDEL | 3D | RDF60s | Radial distribution function - 060 / weighted by relative I-state | RDF descriptor | 23.9102036855451 |
| PaDEL | 3D | RDF60u | Radial distribution function - 060 / unweighted | RDF descriptor | 23.0938338906168 |
| PaDEL | 3D | RDF60v | Radial distribution function - 060 / weighted by relative van der Waals volumes | RDF descriptor | 9.65757338601921 |
| PaDEL | 3D | RDF65e | Radial distribution function - 065 / weighted by relative Sanderson electronegativities | RDF descriptor | 24.5029808429161 |
| PaDEL | 3D | RDF65i | Radial distribution function - 065 / weighted by relative first ionization potential | RDF descriptor | 33.4507957561012 |
| PaDEL | 3D | RDF65m | Radial distribution function - 065 / weighted by relative mass | RDF descriptor | 4.92586480206954 |
| PaDEL | 3D | RDF65p | Radial distribution function - 065 / weighted by relative polarizabilities | RDF descriptor | 8.9459134303927 |
| PaDEL | 3D | RDF65s | Radial distribution function - 065 / weighted by relative I-state | RDF descriptor | 16.0867884648268 |
| PaDEL | 3D | RDF65u | Radial distribution function - 065 / unweighted | RDF descriptor | 25.5461738393856 |
| PaDEL | 3D | RDF65v | Radial distribution function - 065 / weighted by relative van der Waals volumes | RDF descriptor | 6.52811982467227 |
| PaDEL | 3D | RDF70e | Radial distribution function - 070 / weighted by relative Sanderson electronegativities | RDF descriptor | 14.6769027567758 |
| PaDEL | 3D | RDF70i | Radial distribution function - 070 / weighted by relative first ionization potential | RDF descriptor | 18.5447315441821 |
| PaDEL | 3D | RDF70m | Radial distribution function - 070 / weighted by relative mass | RDF descriptor | 4.17666907188455 |
| PaDEL | 3D | RDF70p | Radial distribution function - 070 / weighted by relative polarizabilities | RDF descriptor | 5.11012107778943 |
| PaDEL | 3D | RDF70s | Radial distribution function - 070 / weighted by relative I-state | RDF descriptor | 14.7911695639663 |
| PaDEL | 3D | RDF70u | Radial distribution function - 070 / unweighted | RDF descriptor | 14.046318853821 |
| PaDEL | 3D | RDF70v | Radial distribution function - 070 / weighted by relative van der Waals volumes | RDF descriptor | 4.61913845824613 |
| PaDEL | 3D | RDF75e | Radial distribution function - 075 / weighted by relative Sanderson electronegativities | RDF descriptor | 15.3002946790334 |
| PaDEL | 3D | RDF75i | Radial distribution function - 075 / weighted by relative first ionization potential | RDF descriptor | 21.8753808361521 |
| PaDEL | 3D | RDF75m | Radial distribution function - 075 / weighted by relative mass | RDF descriptor | 0.846089781739305 |
| PaDEL | 3D | RDF75p | Radial distribution function - 075 / weighted by relative polarizabilities | RDF descriptor | 4.17583319782368 |
| PaDEL | 3D | RDF75s | Radial distribution function - 075 / weighted by relative I-state | RDF descriptor | 10.6234992823633 |
| PaDEL | 3D | RDF75u | Radial distribution function - 075 / unweighted | RDF descriptor | 16.0901998105238 |
| PaDEL | 3D | RDF75v | Radial distribution function - 075 / weighted by relative van der Waals volumes | RDF descriptor | 2.68572592963204 |
| PaDEL | 3D | RDF80e | Radial distribution function - 080 / weighted by relative Sanderson electronegativities | RDF descriptor | 9.4162996395257 |
| PaDEL | 3D | RDF80i | Radial distribution function - 080 / weighted by relative first ionization potential | RDF descriptor | 14.1059533214377 |
| PaDEL | 3D | RDF80m | Radial distribution function - 080 / weighted by relative mass | RDF descriptor | 0.447094937361649 |
| PaDEL | 3D | RDF80p | Radial distribution function - 080 / weighted by relative polarizabilities | RDF descriptor | 2.61217401477737 |
| PaDEL | 3D | RDF80s | Radial distribution function - 080 / weighted by relative I-state | RDF descriptor | 4.6503682395461 |
| PaDEL | 3D | RDF80u | Radial distribution function - 080 / unweighted | RDF descriptor | 10.3373508498161 |
| PaDEL | 3D | RDF80v | Radial distribution function - 080 / weighted by relative van der Waals volumes | RDF descriptor | 1.57383151258537 |
| PaDEL | 3D | RDF85e | Radial distribution function - 085 / weighted by relative Sanderson electronegativities | RDF descriptor | 2.57225247655777 |
| PaDEL | 3D | RDF85i | Radial distribution function - 085 / weighted by relative first ionization potential | RDF descriptor | 3.93512869789965 |
| PaDEL | 3D | RDF85m | Radial distribution function - 085 / weighted by relative mass | RDF descriptor | 0.082718560722579 |
| PaDEL | 3D | RDF85p | Radial distribution function - 085 / weighted by relative polarizabilities | RDF descriptor | 0.64820569526606 |
| PaDEL | 3D | RDF85s | Radial distribution function - 085 / weighted by relative I-state | RDF descriptor | 1.19325734199384 |
| PaDEL | 3D | RDF85u | Radial distribution function - 085 / unweighted | RDF descriptor | 2.83851455833008 |
| PaDEL | 3D | RDF85v | Radial distribution function - 085 / weighted by relative van der Waals volumes | RDF descriptor | 0.369476767039214 |
| PaDEL | 3D | RDF90e | Radial distribution function - 090 / weighted by relative Sanderson electronegativities | RDF descriptor | 3.52788721795827 |
| PaDEL | 3D | RDF90i | Radial distribution function - 090 / weighted by relative first ionization potential | RDF descriptor | 5.10018217954701 |
| PaDEL | 3D | RDF90m | Radial distribution function - 090 / weighted by relative mass | RDF descriptor | 0.18072616189392 |
| PaDEL | 3D | RDF90p | Radial distribution function - 090 / weighted by relative polarizabilities | RDF descriptor | 1.09175258642632 |
| PaDEL | 3D | RDF90s | Radial distribution function - 090 / weighted by relative I-state | RDF descriptor | 1.90683584304985 |
| PaDEL | 3D | RDF90u | Radial distribution function - 090 / unweighted | RDF descriptor | 3.84078775914308 |
| PaDEL | 3D | RDF90v | Radial distribution function - 090 / weighted by relative van der Waals volumes | RDF descriptor | 0.676713348509344 |
| PaDEL | 3D | RDF95e | Radial distribution function - 095 / weighted by relative Sanderson electronegativities | RDF descriptor | 0.808222457349294 |
| PaDEL | 3D | RDF95i | Radial distribution function - 095 / weighted by relative first ionization potential | RDF descriptor | 1.32294086828027 |
| PaDEL | 3D | RDF95m | Radial distribution function - 095 / weighted by relative mass | RDF descriptor | 0.006388879771617 |
| PaDEL | 3D | RDF95p | Radial distribution function - 095 / weighted by relative polarizabilities | RDF descriptor | 0.144614255687762 |
| PaDEL | 3D | RDF95s | Radial distribution function - 095 / weighted by relative I-state | RDF descriptor | 0.296200568459551 |
| PaDEL | 3D | RDF95u | Radial distribution function - 095 / unweighted | RDF descriptor | 0.907114240872267 |
| PaDEL | 3D | RDF95v | Radial distribution function - 095 / weighted by relative van der Waals volumes | RDF descriptor | 0.066577053051254 |
| PaDEL | 3D | RHSA | THSA / total molecular surface area | CPSA descriptor | 0.786311910753788 |
| PaDEL | 3D | RNCG | Relative negative charge -- most negative charge / total negative charge | CPSA descriptor | 0.14796644111732 |
| PaDEL | 3D | RNCS | Relative negative charge surface area -- most negative surface area * RNCG | CPSA descriptor | 1.95947105621192 |
| PaDEL | 2D | RotBFrac | Fraction of rotatable bonds, excluding terminal bonds | PaDEL Rotatable Bonds Count descriptor | 0.625 |
| PaDEL | 2D | RotBtFrac | Fraction of rotatable bonds, including terminal bonds | PaDEL Rotatable Bonds Count descriptor | 0.875 |
| PaDEL | 3D | RPCG | Relative positive charge -- most positive charge / total positive charge | CPSA descriptor | 0.242071684801099 |
| PaDEL | 3D | RPCS | Relative positive charge surface area -- most positive surface area * RPCG | CPSA descriptor | 2.75596653929353 |
| PaDEL | 3D | RPSA | TPSA / total molecular surface area | CPSA descriptor | 0.213688089246212 |
| PaDEL | 2D | Sare | Sum of atomic Allred-Rochow electronegativities (scaled on carbon atom) | Constitutional descriptor | 37.048 |
| Pybel | 1D | sbonds | Number of single bonds | Constitutional descriptor | 34 |
| PaDEL | 2D | SC.3 | Simple cluster, order 3 | ChiCluster descriptor | 1.85355339059327 |
| PaDEL | 2D | SC.4 | Simple cluster, order 4 | ChiCluster descriptor | 0.353553390593274 |
| PaDEL | 2D | SdO | Sum of atom-type E-State: =O | Electrotopological State Atom Type descriptor | 24.267777462837 |
| PaDEL | 2D | SdsssP | Sum of atom-type E-State: ->P= | Electrotopological State Atom Type descriptor | -10.4640860768176 |
| PaDEL | 2D | SHBa | Sum of E-States for (strong) hydrogen bond acceptors | Electrotopological State Atom Type descriptor | 49.2899285084404 |
| PaDEL | 2D | SHCsats | Sum of atom-type H E-State: H on C sp3 bonded to saturated C | Electrotopological State Atom Type descriptor | 4.63382807032278 |
| PaDEL | 2D | Si | Sum of first first ionization potentials (scaled on carbon atom) | Constitutional descriptor | 286.437718562874 |
| PaDEL | 2D | SIC0 | Structural information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 0.314707129098216 |
| PaDEL | 2D | SIC1 | Structural information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 0.406284328073431 |
| PaDEL | 2D | SIC2 | Structural information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 0.507031589317283 |
| PaDEL | 2D | SIC3 | Structural information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 0.507031589317283 |
| PaDEL | 2D | SIC4 | Structural information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 0.507031589317283 |
| PaDEL | 2D | SIC5 | Structural information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 0.507031589317283 |
| RDKit | 2D | SlogP_VSA12 | MOE logP VSA Descriptor 12 | MOE-type descriptor | 15.6453942462643 |
| RDKit | 2D | SlogP_VSA2 | MOE logP VSA Descriptor 2 | MOE-type descriptor | 26.4275278580517 |
| RDKit | 2D | SlogP_VSA3 | MOE logP VSA Descriptor 3 | MOE-type descriptor | 31.5357165863335 |
| RDKit | 2D | SlogP_VSA5 | MOE logP VSA Descriptor 5 | MOE-type descriptor | 27.6949487987625 |
| PaDEL | 2D | SM1_Dze | Spectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 1.55576578841126 |
| PaDEL | 2D | SM1_Dzi | Spectral moment of order 1 from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 1.06439798925653 |
| PaDEL | 2D | SM1_Dzm | Spectral moment of order 1 from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 2.9692994042043 |
| PaDEL | 2D | SM1_Dzp | Spectral moment of order 1 from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | -6.49617004321151 |
| PaDEL | 2D | SM1_Dzs | Spectral moment of order 1 from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | -5.39438943894385 |
| PaDEL | 2D | SM1_Dzv | Spectral moment of order 1 from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | -2.47780359606327 |
| PaDEL | 2D | SM1_DzZ | Spectral moment of order 1 from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 2.94999999999998 |
| RDKit | 2D | SMR_VSA1 | MOE MR VSA Descriptor 1 | MOE-type descriptor | 31.5357165863335 |
| RDKit | 2D | SMR_VSA10 | MOE MR VSA Descriptor 10 | MOE-type descriptor | 15.6453942462643 |
| RDKit | 2D | SMR_VSA5 | MOE MR VSA Descriptor 5 | MOE-type descriptor | 27.6949487987625 |
| RDKit | 2D | SMR_VSA6 | MOE MR VSA Descriptor 6 | MOE-type descriptor | 26.4275278580517 |
| PaDEL | 2D | Sp | Sum of atomic polarizabilities (scaled on carbon atom) | Constitutional descriptor | 23.6945269461078 |
| PaDEL | 2D | SP.0 | Simple path, order 0 | PaDEL ChiPath descriptor | 13.3639610306789 |
| PaDEL | 2D | SP.1 | Simple path, order 1 | PaDEL ChiPath descriptor | 7.94974746830583 |
| PaDEL | 2D | SP.2 | Simple path, order 2 | PaDEL ChiPath descriptor | 6.79809703885628 |
| PaDEL | 2D | SP.3 | Simple path, order 3 | PaDEL ChiPath descriptor | 4.26776695296637 |
| PaDEL | 2D | SP.4 | Simple path, order 4 | PaDEL ChiPath descriptor | 4.04809703885628 |
| PaDEL | 2D | SP.5 | Simple path, order 5 | PaDEL ChiPath descriptor | 1.70710678118655 |
| PaDEL | 2D | SP.6 | Simple path, order 6 | PaDEL ChiPath descriptor | 1.28033008588991 |
| PaDEL | 2D | SP.7 | Simple path, order 7 | PaDEL ChiPath descriptor | 0.353553390593274 |
| PaDEL | 2D | SpAbs_Dze | Graph energy from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 103.408800718725 |
| PaDEL | 2D | SpAbs_Dzi | Graph energy from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 111.353981562613 |
| PaDEL | 2D | SpAbs_Dzm | Graph energy from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 64.1504161707418 |
| PaDEL | 2D | SpAbs_Dzp | Graph energy from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 163.631169371386 |
| PaDEL | 2D | SpAbs_Dzs | Graph energy from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 253.940709679606 |
| PaDEL | 2D | SpAbs_Dzv | Graph energy from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 154.822330050541 |
| PaDEL | 2D | SpAbs_DzZ | Graph energy from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 64.7449281222173 |
| PaDEL | 2D | SpAD_D | Spectral absolute deviation from topological distance matrix | Topological Distance Matrix descriptor | 129.597307995166 |
| PaDEL | 2D | SpAD_Dt | Spectral absolute deviation from detour matrix | Detour Matrix descriptor | 129.597307995166 |
| PaDEL | 2D | SpAD_Dze | Spectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 104.781535237912 |
| PaDEL | 2D | SpAD_Dzi | Spectral absolute deviation from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 112.293156259015 |
| PaDEL | 2D | SpAD_Dzm | Spectral absolute deviation from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 66.0717275499328 |
| PaDEL | 2D | SpAD_Dzp | Spectral absolute deviation from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 159.042081917839 |
| PaDEL | 2D | SpAD_Dzs | Spectral absolute deviation from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 249.180954292303 |
| PaDEL | 2D | SpAD_Dzv | Spectral absolute deviation from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 152.636032759897 |
| PaDEL | 2D | SpAD_DzZ | Spectral absolute deviation from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 66.653751651629 |
| PaDEL | 2D | SPC.4 | Simple path cluster, order 4 | ChiPathCluster descriptor | 2.59099025766973 |
| PaDEL | 2D | SPC.5 | Simple path cluster, order 5 | ChiPathCluster descriptor | 5.25520382004283 |
| PaDEL | 2D | SPC.6 | Simple path cluster, order 6 | ChiPathCluster descriptor | 5.1655145173838 |
| PaDEL | 2D | SpDiam_D | Spectral diameter from topological distance matrix | Topological Distance Matrix descriptor | 88.9275715974945 |
| PaDEL | 2D | SpDiam_Dt | Spectral diameter from detour matrix | Detour Matrix descriptor | 88.9275715974945 |
| PaDEL | 2D | SpDiam_Dze | Spectral diameter from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 72.1166648165187 |
| PaDEL | 2D | SpDiam_Dzi | Spectral diameter from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 77.4545317294972 |
| PaDEL | 2D | SpDiam_Dzm | Spectral diameter from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 41.6367190839985 |
| PaDEL | 2D | SpDiam_Dzp | Spectral diameter from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 105.102208276931 |
| PaDEL | 2D | SpDiam_Dzs | Spectral diameter from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 185.023068332566 |
| PaDEL | 2D | SpDiam_Dzv | Spectral diameter from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 105.105645257793 |
| PaDEL | 2D | SpDiam_DzZ | Spectral diameter from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 42.1164717528606 |
| PaDEL | 2D | Spe | Sum of atomic Pauling electronegativities (scaled on carbon atom) | Constitutional descriptor | 36.4156862745098 |
| RDKit | 3D | SpherocityIndex | Molecular spherocity Index | Geometrical descriptor | 0.668273593851089 |
| PaDEL | 2D | SpMAD_D | Spectral mean absolute deviation from topological distance matrix | Topological Distance Matrix descriptor | 7.62337105853917 |
| PaDEL | 2D | SpMAD_Dt | Spectral mean absolute deviation from detour matrix | Detour Matrix descriptor | 7.62337105853917 |
| PaDEL | 2D | SpMAD_Dze | Spectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 6.16361971987715 |
| PaDEL | 2D | SpMAD_Dzi | Spectral mean absolute deviation from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 6.60547977994209 |
| PaDEL | 2D | SpMAD_Dzm | Spectral mean absolute deviation from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 3.88657220881958 |
| PaDEL | 2D | SpMAD_Dzp | Spectral mean absolute deviation from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 9.35541658340228 |
| PaDEL | 2D | SpMAD_Dzs | Spectral mean absolute deviation from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 14.6577031936649 |
| PaDEL | 2D | SpMAD_Dzv | Spectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 8.97859016234691 |
| PaDEL | 2D | SpMAD_DzZ | Spectral mean absolute deviation from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 3.92080892068406 |
| PaDEL | 2D | SpMax_D | Leading eigenvalue from topological distance matrix | Topological Distance Matrix descriptor | 64.7986539975829 |
| PaDEL | 2D | SpMax_Dt | Leading eigenvalue from detour matrix | Detour Matrix descriptor | 64.7986539975829 |
| PaDEL | 2D | SpMax_Dze | Leading eigenvalue from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 52.4822832535682 |
| PaDEL | 2D | SpMax_Dzi | Leading eigenvalue from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 56.2091897759346 |
| PaDEL | 2D | SpMax_Dzm | Leading eigenvalue from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 32.6739877686566 |
| PaDEL | 2D | SpMax_Dzp | Leading eigenvalue from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 78.5674996640873 |
| PaDEL | 2D | SpMax_Dzs | Leading eigenvalue from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 124.273160120331 |
| PaDEL | 2D | SpMax_Dzv | Leading eigenvalue from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 76.1722632272391 |
| PaDEL | 2D | SpMax_DzZ | Leading eigenvalue from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 32.9873703097883 |
| PaDEL | 2D | SpMax1_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 3.78428453652792 |
| PaDEL | 2D | SpMax1_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 3.74677013224214 |
| PaDEL | 2D | SpMax1_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass | Burden Modified Eigen values descriptor | 4.58747460999517 |
| PaDEL | 2D | SpMax1_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 4.03456777727158 |
| PaDEL | 2D | SpMax1_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state | Burden Modified Eigen values descriptor | 4.75660715972322 |
| 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 | 3.59734668168517 |
| PaDEL | 2D | SpMax2_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 3.54156183538413 |
| PaDEL | 2D | SpMax2_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 3.54603913979442 |
| PaDEL | 2D | SpMax2_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass | Burden Modified Eigen values descriptor | 4.19977367660739 |
| PaDEL | 2D | SpMax2_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 3.67955410656411 |
| PaDEL | 2D | SpMax2_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state | Burden Modified Eigen values descriptor | 4.63869398798287 |
| 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 | 3.33698073690515 |
| PaDEL | 2D | SpMax3_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 3.31003878877631 |
| PaDEL | 2D | SpMax3_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 3.38071792958916 |
| PaDEL | 2D | SpMax3_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass | Burden Modified Eigen values descriptor | 3.11282540690743 |
| PaDEL | 2D | SpMax3_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 3.11170699009464 |
| PaDEL | 2D | SpMax3_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state | Burden Modified Eigen values descriptor | 3.38851832077735 |
| 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 | 3.09560848071924 |
| PaDEL | 2D | SpMax4_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 3.31003878877631 |
| PaDEL | 2D | SpMax4_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 3.38071792958916 |
| PaDEL | 2D | SpMax4_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass | Burden Modified Eigen values descriptor | 3.11282540690742 |
| PaDEL | 2D | SpMax4_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 3.11170699009464 |
| PaDEL | 2D | SpMax4_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state | Burden Modified Eigen values descriptor | 3.36876009409504 |
| 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 | 3.09560848071924 |
| PaDEL | 2D | SpMax5_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 3.16615869319053 |
| PaDEL | 2D | SpMax5_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 3.22880802404829 |
| PaDEL | 2D | SpMax5_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass | Burden Modified Eigen values descriptor | 3.0346200026706 |
| PaDEL | 2D | SpMax5_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 3.0469305603705 |
| PaDEL | 2D | SpMax5_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state | Burden Modified Eigen values descriptor | 3.30155443800113 |
| 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 | 2.96715708652252 |
| PaDEL | 2D | SpMax6_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 2.99617544749786 |
| PaDEL | 2D | SpMax6_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 3.02676849583511 |
| PaDEL | 2D | SpMax6_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass | Burden Modified Eigen values descriptor | 2.99375675279163 |
| PaDEL | 2D | SpMax6_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 2.99695812846254 |
| PaDEL | 2D | SpMax6_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state | Burden Modified Eigen values descriptor | 3.30155443800113 |
| 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 | 2.80744056834933 |
| PaDEL | 2D | SpMax7_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 2.31718052187848 |
| PaDEL | 2D | SpMax7_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 2.43830047111246 |
| PaDEL | 2D | SpMax7_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass | Burden Modified Eigen values descriptor | 1.97525637651063 |
| PaDEL | 2D | SpMax7_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 1.95096272830138 |
| PaDEL | 2D | SpMax7_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state | Burden Modified Eigen values descriptor | 2.76336363371688 |
| 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 | 1.92206945999985 |
| PaDEL | 2D | SpMax8_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 2.31718052187848 |
| PaDEL | 2D | SpMax8_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 2.43830047111246 |
| PaDEL | 2D | SpMax8_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass | Burden Modified Eigen values descriptor | 1.97525637651063 |
| PaDEL | 2D | SpMax8_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 1.95096272830138 |
| PaDEL | 2D | SpMax8_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state | Burden Modified Eigen values descriptor | 2.57028924944532 |
| 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 | 1.92206945999984 |
| PaDEL | 2D | SpMin1_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 1.57716531204505 |
| PaDEL | 2D | SpMin1_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 1.59886939856129 |
| PaDEL | 2D | SpMin1_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass | Burden Modified Eigen values descriptor | 1.65756288064954 |
| PaDEL | 2D | SpMin1_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 1.68200822306833 |
| PaDEL | 2D | SpMin1_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state | Burden Modified Eigen values descriptor | 1.61329436504623 |
| 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 | 1.79248542138949 |
| PaDEL | 2D | SpMin2_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 1.41984736951748 |
| PaDEL | 2D | SpMin2_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 1.3942739388446 |
| PaDEL | 2D | SpMin2_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass | Burden Modified Eigen values descriptor | 1.65156194410359 |
| PaDEL | 2D | SpMin2_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 1.61649378611935 |
| PaDEL | 2D | SpMin2_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state | Burden Modified Eigen values descriptor | 1.49035657016512 |
| 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 | 1.67047691781866 |
| PaDEL | 2D | SpMin3_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 1.30301172738402 |
| PaDEL | 2D | SpMin3_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 1.23036533266989 |
| PaDEL | 2D | SpMin3_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass | Burden Modified Eigen values descriptor | 1.63258897379535 |
| PaDEL | 2D | SpMin3_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 1.53814824930403 |
| PaDEL | 2D | SpMin3_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state | Burden Modified Eigen values descriptor | 1.40942332251608 |
| 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 | 1.5744978614906 |
| PaDEL | 2D | SpMin4_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 1.30301172738402 |
| PaDEL | 2D | SpMin4_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 1.23036533266989 |
| PaDEL | 2D | SpMin4_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass | Burden Modified Eigen values descriptor | 1.63258897379535 |
| PaDEL | 2D | SpMin4_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 1.53814824930402 |
| PaDEL | 2D | SpMin4_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state | Burden Modified Eigen values descriptor | 1.40942332251608 |
| 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 | 1.5744978614906 |
| PaDEL | 2D | SpMin5_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 1.1379600721701 |
| PaDEL | 2D | SpMin5_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 1.08275235172948 |
| PaDEL | 2D | SpMin5_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass | Burden Modified Eigen values descriptor | 0.935609619804244 |
| PaDEL | 2D | SpMin5_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 1.22195170011721 |
| PaDEL | 2D | SpMin5_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state | Burden Modified Eigen values descriptor | 1.23360098664902 |
| 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 | 1.38317563787612 |
| PaDEL | 2D | SpMin6_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 0.895141954073389 |
| PaDEL | 2D | SpMin6_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 0.8770838038415 |
| PaDEL | 2D | SpMin6_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass | Burden Modified Eigen values descriptor | 0.895422614285679 |
| PaDEL | 2D | SpMin6_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 0.975789242237395 |
| PaDEL | 2D | SpMin6_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state | Burden Modified Eigen values descriptor | 0.941775126358626 |
| 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 | 1.13445713038139 |
| PaDEL | 2D | SpMin7_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 0.304261446201816 |
| PaDEL | 2D | SpMin7_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 0.172782958378924 |
| PaDEL | 2D | SpMin7_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass | Burden Modified Eigen values descriptor | 0.852661958366285 |
| PaDEL | 2D | SpMin7_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 0.699234983566481 |
| PaDEL | 2D | SpMin7_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state | Burden Modified Eigen values descriptor | 0.508034467842922 |
| 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 | 0.758159661902819 |
| PaDEL | 2D | SpMin8_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 0.304261446201813 |
| PaDEL | 2D | SpMin8_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 0.172782958378923 |
| PaDEL | 2D | SpMin8_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass | Burden Modified Eigen values descriptor | 0.852661958366284 |
| PaDEL | 2D | SpMin8_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 0.699234983566481 |
| PaDEL | 2D | SpMin8_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state | Burden Modified Eigen values descriptor | 0.508034467842922 |
| 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 | 0.758159661902818 |
| PaDEL | 2D | SRW10 | Self-returning walk count of order 10 | WalkCount descriptor | 9.45977525724446 |
| PaDEL | 2D | SRW2 | Self-returning walk count of order 2 | WalkCount descriptor | 3.49650756146648 |
| PaDEL | 2D | SRW4 | Self-returning walk count of order 4 | WalkCount descriptor | 4.76217393479776 |
| PaDEL | 2D | SRW6 | Self-returning walk count of order 6 | WalkCount descriptor | 6.24027584517077 |
| PaDEL | 2D | SRW8 | Self-returning walk count of order 8 | WalkCount descriptor | 7.82444593087762 |
| PaDEL | 2D | SsCH3 | Sum of atom-type E-State: -CH3 | Electrotopological State Atom Type descriptor | 6.62798129951569 |
| PaDEL | 2D | Sse | Sum of atomic Sanderson electronegativities (scaled on carbon atom) | Constitutional descriptor | 38.0247632920612 |
| PaDEL | 2D | SssCH2 | Sum of atom-type E-State: -CH2- | Electrotopological State Atom Type descriptor | 0.66963305898491 |
| PaDEL | 2D | SssO | Sum of atom-type E-State: -O- | Electrotopological State Atom Type descriptor | 25.0221510456034 |
| PaDEL | 2D | sumI | Sum of the intrinsic state values I | Electrotopological State Atom Type descriptor | 46.1234567901235 |
| PaDEL | 2D | Sv | Sum of atomic van der Waals volumes (scaled on carbon atom) | Constitutional descriptor | 20.7959812741705 |
| PaDEL | 3D | TDB10e | 3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 54.8965827082564 |
| PaDEL | 3D | TDB10i | 3D topological distance based autocorrelation - lag 10 / weighted by first ionization potential | Auto correlation 3D descriptor | 1510.96250252524 |
| PaDEL | 3D | TDB10m | 3D topological distance based autocorrelation - lag 10 / weighted by mass | Auto correlation 3D descriptor | 8.30226096513754 |
| PaDEL | 3D | TDB10p | 3D topological distance based autocorrelation - lag 10 / weighted by polarizabilities | Auto correlation 3D descriptor | 3.63293292993775 |
| PaDEL | 3D | TDB10r | 3D topological distance based autocorrelation - lag 10 / weighted by covalent radius | Auto correlation 3D descriptor | 0.83671060369237 |
| PaDEL | 3D | TDB10s | 3D topological distance based autocorrelation - lag 10 / weighted by I-state | Auto correlation 3D descriptor | 8.1710019891833 |
| PaDEL | 3D | TDB10u | 3D topological distance based autocorrelation - lag 10 / unweighted | Auto correlation 3D descriptor | 8.1710019891833 |
| PaDEL | 3D | TDB10v | 3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 253.985337576397 |
| PaDEL | 3D | TDB1e | 3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 10.4219733428186 |
| PaDEL | 3D | TDB1i | 3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation 3D descriptor | 189.015275359126 |
| PaDEL | 3D | TDB1m | 3D topological distance based autocorrelation - lag 1 / weighted by mass | Auto correlation 3D descriptor | 236.933771465997 |
| PaDEL | 3D | TDB1p | 3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation 3D descriptor | 2.38539902065642 |
| PaDEL | 3D | TDB1r | 3D topological distance based autocorrelation - lag 1 / weighted by covalent radius | Auto correlation 3D descriptor | 0.562536555977868 |
| PaDEL | 3D | TDB1s | 3D topological distance based autocorrelation - lag 1 / weighted by I-state | Auto correlation 3D descriptor | 2.90217813651853 |
| PaDEL | 3D | TDB1u | 3D topological distance based autocorrelation - lag 1 / unweighted | Auto correlation 3D descriptor | 1.28689433842445 |
| PaDEL | 3D | TDB1v | 3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 315.606153276835 |
| PaDEL | 3D | TDB2e | 3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 19.3103324307459 |
| PaDEL | 3D | TDB2i | 3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation 3D descriptor | 364.437616376311 |
| PaDEL | 3D | TDB2m | 3D topological distance based autocorrelation - lag 2 / weighted by mass | Auto correlation 3D descriptor | 266.553226051523 |
| PaDEL | 3D | TDB2p | 3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation 3D descriptor | 3.14708035072616 |
| PaDEL | 3D | TDB2r | 3D topological distance based autocorrelation - lag 2 / weighted by covalent radius | Auto correlation 3D descriptor | 0.707742108599282 |
| PaDEL | 3D | TDB2s | 3D topological distance based autocorrelation - lag 2 / weighted by I-state | Auto correlation 3D descriptor | 12.3817984407016 |
| PaDEL | 3D | TDB2u | 3D topological distance based autocorrelation - lag 2 / unweighted | Auto correlation 3D descriptor | 2.18487133692326 |
| PaDEL | 3D | TDB2v | 3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 366.469293773123 |
| PaDEL | 3D | TDB3e | 3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 24.6568585346725 |
| PaDEL | 3D | TDB3i | 3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation 3D descriptor | 497.092566657777 |
| PaDEL | 3D | TDB3m | 3D topological distance based autocorrelation - lag 3 / weighted by mass | Auto correlation 3D descriptor | 392.992402667559 |
| PaDEL | 3D | TDB3p | 3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation 3D descriptor | 4.79483158100028 |
| PaDEL | 3D | TDB3r | 3D topological distance based autocorrelation - lag 3 / weighted by covalent radius | Auto correlation 3D descriptor | 1.05095699072441 |
| PaDEL | 3D | TDB3s | 3D topological distance based autocorrelation - lag 3 / weighted by I-state | Auto correlation 3D descriptor | 7.89374142774253 |
| PaDEL | 3D | TDB3u | 3D topological distance based autocorrelation - lag 3 / unweighted | Auto correlation 3D descriptor | 3.03380824290649 |
| PaDEL | 3D | TDB3v | 3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 546.105816976944 |
| PaDEL | 3D | TDB4e | 3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 38.0272143898044 |
| PaDEL | 3D | TDB4i | 3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation 3D descriptor | 663.974601825992 |
| PaDEL | 3D | TDB4m | 3D topological distance based autocorrelation - lag 4 / weighted by mass | Auto correlation 3D descriptor | 495.94370427846 |
| PaDEL | 3D | TDB4p | 3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation 3D descriptor | 6.32534372248931 |
| PaDEL | 3D | TDB4r | 3D topological distance based autocorrelation - lag 4 / weighted by covalent radius | Auto correlation 3D descriptor | 1.53761993645133 |
| PaDEL | 3D | TDB4s | 3D topological distance based autocorrelation - lag 4 / weighted by I-state | Auto correlation 3D descriptor | 28.54467442728 |
| PaDEL | 3D | TDB4u | 3D topological distance based autocorrelation - lag 4 / unweighted | Auto correlation 3D descriptor | 4.06906965898543 |
| PaDEL | 3D | TDB4v | 3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 817.273928446913 |
| PaDEL | 3D | TDB5e | 3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 43.0485034932312 |
| PaDEL | 3D | TDB5i | 3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation 3D descriptor | 809.612648364425 |
| PaDEL | 3D | TDB5m | 3D topological distance based autocorrelation - lag 5 / weighted by mass | Auto correlation 3D descriptor | 373.440970510823 |
| PaDEL | 3D | TDB5p | 3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation 3D descriptor | 6.80033554370578 |
| PaDEL | 3D | TDB5r | 3D topological distance based autocorrelation - lag 5 / weighted by covalent radius | Auto correlation 3D descriptor | 1.60709243170377 |
| PaDEL | 3D | TDB5s | 3D topological distance based autocorrelation - lag 5 / weighted by I-state | Auto correlation 3D descriptor | 19.4750208800725 |
| PaDEL | 3D | TDB5u | 3D topological distance based autocorrelation - lag 5 / unweighted | Auto correlation 3D descriptor | 4.91017311504163 |
| PaDEL | 3D | TDB5v | 3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 853.947653137599 |
| PaDEL | 3D | TDB6e | 3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 43.7706364451112 |
| PaDEL | 3D | TDB6i | 3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation 3D descriptor | 866.580543295875 |
| PaDEL | 3D | TDB6m | 3D topological distance based autocorrelation - lag 6 / weighted by mass | Auto correlation 3D descriptor | 294.41816023079 |
| PaDEL | 3D | TDB6p | 3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation 3D descriptor | 6.89706895239467 |
| PaDEL | 3D | TDB6r | 3D topological distance based autocorrelation - lag 6 / weighted by covalent radius | Auto correlation 3D descriptor | 1.61932896954363 |
| PaDEL | 3D | TDB6s | 3D topological distance based autocorrelation - lag 6 / weighted by I-state | Auto correlation 3D descriptor | 18.8161435881378 |
| PaDEL | 3D | TDB6u | 3D topological distance based autocorrelation - lag 6 / unweighted | Auto correlation 3D descriptor | 5.3984082336844 |
| PaDEL | 3D | TDB6v | 3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 845.061720993983 |
| PaDEL | 3D | TDB7e | 3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 48.5246071369578 |
| PaDEL | 3D | TDB7i | 3D topological distance based autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation 3D descriptor | 1040.42500548601 |
| PaDEL | 3D | TDB7m | 3D topological distance based autocorrelation - lag 7 / weighted by mass | Auto correlation 3D descriptor | 136.741751578806 |
| PaDEL | 3D | TDB7p | 3D topological distance based autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation 3D descriptor | 5.28181422997052 |
| PaDEL | 3D | TDB7r | 3D topological distance based autocorrelation - lag 7 / weighted by covalent radius | Auto correlation 3D descriptor | 1.34185222108888 |
| PaDEL | 3D | TDB7s | 3D topological distance based autocorrelation - lag 7 / weighted by I-state | Auto correlation 3D descriptor | 16.9583384134928 |
| PaDEL | 3D | TDB7u | 3D topological distance based autocorrelation - lag 7 / unweighted | Auto correlation 3D descriptor | 6.07804063416749 |
| PaDEL | 3D | TDB7v | 3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 658.877196860236 |
| PaDEL | 3D | TDB8e | 3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 44.2406218025576 |
| PaDEL | 3D | TDB8i | 3D topological distance based autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation 3D descriptor | 1044.21106743852 |
| PaDEL | 3D | TDB8m | 3D topological distance based autocorrelation - lag 8 / weighted by mass | Auto correlation 3D descriptor | 98.1983447838306 |
| PaDEL | 3D | TDB8p | 3D topological distance based autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation 3D descriptor | 5.94486482994663 |
| PaDEL | 3D | TDB8r | 3D topological distance based autocorrelation - lag 8 / weighted by covalent radius | Auto correlation 3D descriptor | 1.28378092637719 |
| PaDEL | 3D | TDB8s | 3D topological distance based autocorrelation - lag 8 / weighted by I-state | Auto correlation 3D descriptor | 9.78358609538842 |
| PaDEL | 3D | TDB8u | 3D topological distance based autocorrelation - lag 8 / unweighted | Auto correlation 3D descriptor | 6.34013034475278 |
| PaDEL | 3D | TDB8v | 3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 625.963129250665 |
| PaDEL | 3D | TDB9e | 3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 47.7836848387962 |
| PaDEL | 3D | TDB9i | 3D topological distance based autocorrelation - lag 9 / weighted by first ionization potential | Auto correlation 3D descriptor | 1203.67077628466 |
| PaDEL | 3D | TDB9m | 3D topological distance based autocorrelation - lag 9 / weighted by mass | Auto correlation 3D descriptor | 35.9798041296408 |
| PaDEL | 3D | TDB9p | 3D topological distance based autocorrelation - lag 9 / weighted by polarizabilities | Auto correlation 3D descriptor | 4.83704157395037 |
| PaDEL | 3D | TDB9r | 3D topological distance based autocorrelation - lag 9 / weighted by covalent radius | Auto correlation 3D descriptor | 1.07111750025389 |
| PaDEL | 3D | TDB9s | 3D topological distance based autocorrelation - lag 9 / weighted by I-state | Auto correlation 3D descriptor | 9.56408967645401 |
| PaDEL | 3D | TDB9u | 3D topological distance based autocorrelation - lag 9 / unweighted | Auto correlation 3D descriptor | 6.95742156892563 |
| PaDEL | 3D | TDB9v | 3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 434.317987334807 |
| PaDEL | 3D | Te | T total size index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 13.4561780668026 |
| PaDEL | 3D | THSA | Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 | CPSA descriptor | 491.173023373812 |
| PaDEL | 3D | Ti | T total size index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 14.1365732572778 |
| PaDEL | 2D | TIC0 | Total information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 60.6597281761207 |
| PaDEL | 2D | TIC1 | Total information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 78.3112126305239 |
| PaDEL | 2D | TIC2 | Total information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 97.7302245196173 |
| PaDEL | 2D | TIC3 | Total information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 97.7302245196173 |
| PaDEL | 2D | TIC4 | Total information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 97.7302245196173 |
| PaDEL | 2D | TIC5 | Total information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 97.7302245196173 |
| PaDEL | 3D | Tm | T total size index / weighted by relative mass | PaDEL WHIM descriptor | 8.91856117973383 |
| PaDEL | 2D | topoDiameter | Topological diameter | Topological descriptor | 8 |
| PaDEL | 2D | TopoPSA | Topological polar surface area | TPSA descriptor | 99.91 |
| PaDEL | 2D | topoRadius | Topological radius (minimum atom eccentricity) | Topological descriptor | 4 |
| PaDEL | 2D | topoShape | Petitjean topological shape index | Topological descriptor | 1 |
| PaDEL | 3D | Tp | T total size index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 12.203305139989 |
| PaDEL | 2D | TPC | Total path count (up to order 10) | Path Count descriptor | 153 |
| PaDEL | 2D | TpiPC | Total conventional bond order | Path Count descriptor | 5.23110861685459 |
| RDKit | 2D | TPSA | Topological polar surface area | Molecular property descriptor | 80.29 |
| Pybel | 2D | TPSA | Topological polar surface area | Molecular property descriptor | 99.91 |
| PaDEL | 2D | TPSA | Topological polar surface area | Molecular property descriptor | 133.481158581737 |
| PaDEL | 3D | Ts | T total size index / weighted by relative I-state | PaDEL WHIM descriptor | 13.7012235197489 |
| PaDEL | 2D | TSRW | Total self-return walk count | WalkCount descriptor | 9.68096880599076 |
| PaDEL | 3D | Tu | T total size index / unweighted | PaDEL WHIM descriptor | 14.0027211594302 |
| PaDEL | 3D | Tv | T total size index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 11.8983028920197 |
| PaDEL | 2D | TWC | Total walk count (up to order 10) | WalkCount descriptor | 101.926387336497 |
| 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 | 248.110429427661 |
| PaDEL | 2D | VAdjMat | Vertex adjacency information (magnitude) | VAdjMa descriptor | 5.08746284125034 |
| PaDEL | 2D | VC.3 | Valence cluster, order 3 | ChiCluster descriptor | 0.365331082900794 |
| PaDEL | 2D | VC.4 | Valence cluster, order 4 | ChiCluster descriptor | 0.03728644751189 |
| PaDEL | 3D | Ve | V total size index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 152.285043560382 |
| PaDEL | 2D | VE1_D | Coefficient sum of the last eigenvector from topological distance matrix | Topological Distance Matrix descriptor | 6.10622663543836E-16 |
| PaDEL | 2D | VE1_Dt | Coefficient sum of the last eigenvector from detour matrix | Detour Matrix descriptor | 6.10622663543836E-16 |
| PaDEL | 2D | VE1_Dze | Coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 6.10622663543836E-16 |
| PaDEL | 2D | VE1_Dzi | Coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 3.88578058618805E-16 |
| PaDEL | 2D | VE1_Dzm | Coefficient sum of the last eigenvector from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 2.22044604925031E-16 |
| PaDEL | 2D | VE1_Dzp | Coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 6.66133814775094E-16 |
| PaDEL | 2D | VE1_Dzs | Coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 4.44089209850063E-16 |
| PaDEL | 2D | VE1_Dzv | Coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 3.33066907387547E-16 |
| PaDEL | 2D | VE1_DzZ | Coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 6.66133814775094E-16 |
| PaDEL | 2D | VE2_D | Average coefficient sum of the last eigenvector from topological distance matrix | Topological Distance Matrix descriptor | 3.59189802084609E-17 |
| PaDEL | 2D | VE2_Dt | Average coefficient sum of the last eigenvector from detour matrix | Detour Matrix descriptor | 3.59189802084609E-17 |
| PaDEL | 2D | VE2_Dze | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 3.59189802084609E-17 |
| PaDEL | 2D | VE2_Dzi | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 2.28575328599297E-17 |
| PaDEL | 2D | VE2_Dzm | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 1.30614473485313E-17 |
| PaDEL | 2D | VE2_Dzp | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 3.91843420455938E-17 |
| PaDEL | 2D | VE2_Dzs | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 2.61228946970625E-17 |
| PaDEL | 2D | VE2_Dzv | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 1.95921710227969E-17 |
| PaDEL | 2D | VE2_DzZ | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 3.91843420455938E-17 |
| PaDEL | 2D | VE3_D | Logarithmic coefficient sum of the last eigenvector from topological distance matrix | Topological Distance Matrix descriptor | -59.5544892116458 |
| PaDEL | 2D | VE3_Dt | Logarithmic coefficient sum of the last eigenvector from detour matrix | Detour Matrix descriptor | -59.5544892116458 |
| PaDEL | 2D | VE3_Dze | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | -59.5544892116458 |
| PaDEL | 2D | VE3_Dzi | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | -60.3228639220089 |
| PaDEL | 2D | VE3_Dzm | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by mass | Barysz Matrix descriptor | -61.2742107614992 |
| PaDEL | 2D | VE3_Dzp | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | -59.4065698707634 |
| PaDEL | 2D | VE3_Dzs | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | -60.0958605545473 |
| PaDEL | 2D | VE3_Dzv | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | -60.5849200777153 |
| PaDEL | 2D | VE3_DzZ | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | -59.4065698707634 |
| PaDEL | 3D | Vi | V total size index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 171.676572004905 |
| PaDEL | 3D | Vm | V total size index / weighted by relative mass | PaDEL WHIM descriptor | 57.2776080926108 |
| PaDEL | 3D | Vp | V total size index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 119.456411872309 |
| PaDEL | 2D | VP.0 | Valence path, order 0 | PaDEL ChiPath descriptor | 11.0284772684213 |
| PaDEL | 2D | VP.1 | Valence path, order 1 | PaDEL ChiPath descriptor | 6.17511416053021 |
| PaDEL | 2D | VP.2 | Valence path, order 2 | PaDEL ChiPath descriptor | 3.4558925334345 |
| PaDEL | 2D | VP.3 | Valence path, order 3 | PaDEL ChiPath descriptor | 2.17459270449508 |
| PaDEL | 2D | VP.4 | Valence path, order 4 | PaDEL ChiPath descriptor | 1.54920515652548 |
| PaDEL | 2D | VP.5 | Valence path, order 5 | PaDEL ChiPath descriptor | 0.696130752630196 |
| PaDEL | 2D | VP.6 | Valence path, order 6 | PaDEL ChiPath descriptor | 0.433225573471518 |
| PaDEL | 2D | VP.7 | Valence path, order 7 | PaDEL ChiPath descriptor | 0.122597084223382 |
| PaDEL | 2D | VPC.4 | Valence path cluster, order 4 | ChiPathCluster descriptor | 0.571387755481138 |
| PaDEL | 2D | VPC.5 | Valence path cluster, order 5 | ChiPathCluster descriptor | 0.955184609101644 |
| PaDEL | 2D | VPC.6 | Valence path cluster, order 6 | ChiPathCluster descriptor | 0.80391474617219 |
| PaDEL | 2D | VR1_D | Randic-like eigenvector-based index from topological distance matrix | Topological Distance Matrix descriptor | 2000062.1887407 |
| PaDEL | 2D | VR1_Dt | Randic-like eigenvector-based index from detour matrix | Detour Matrix descriptor | 2000062.1887407 |
| PaDEL | 2D | VR1_Dze | Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 2000062.39639324 |
| PaDEL | 2D | VR1_Dzi | Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 2000062.28352343 |
| PaDEL | 2D | VR1_Dzm | Randic-like eigenvector-based index from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 2000077.3073982 |
| PaDEL | 2D | VR1_Dzp | Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 2000067.26188726 |
| PaDEL | 2D | VR1_Dzs | Randic-like eigenvector-based index from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 2000058.22750489 |
| PaDEL | 2D | VR1_Dzv | Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 2000062.75094023 |
| PaDEL | 2D | VR1_DzZ | Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 2000076.48287701 |
| PaDEL | 2D | VR2_D | Normalized Randic-like eigenvector-based index from topological distance matrix | Topological Distance Matrix descriptor | 117650.716984747 |
| PaDEL | 2D | VR2_Dt | Normalized Randic-like eigenvector-based index from detour matrix | Detour Matrix descriptor | 117650.716984747 |
| PaDEL | 2D | VR2_Dze | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 117650.729199602 |
| PaDEL | 2D | VR2_Dzi | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 117650.722560202 |
| PaDEL | 2D | VR2_Dzm | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 117651.606317541 |
| PaDEL | 2D | VR2_Dzp | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 117651.015405133 |
| PaDEL | 2D | VR2_Dzs | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 117650.483970876 |
| PaDEL | 2D | VR2_Dzv | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 117650.750055307 |
| PaDEL | 2D | VR2_DzZ | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 117651.557816295 |
| PaDEL | 2D | VR3_D | Logarithmic Randic-like eigenvector-based index from topological distance matrix | Topological Distance Matrix descriptor | 24.664771015099 |
| PaDEL | 2D | VR3_Dt | Logarithmic Randic-like eigenvector-based index from detour matrix | Detour Matrix descriptor | 24.664771015099 |
| PaDEL | 2D | VR3_Dze | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 24.6647711915981 |
| PaDEL | 2D | VR3_Dzi | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 24.6647710956618 |
| PaDEL | 2D | VR3_Dzm | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 24.6647838655097 |
| PaDEL | 2D | VR3_Dzp | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 24.664775327134 |
| PaDEL | 2D | VR3_Dzs | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 24.6647676481499 |
| PaDEL | 2D | VR3_Dzv | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 24.6647714929536 |
| PaDEL | 2D | VR3_DzZ | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 24.6647831646936 |
| PaDEL | 3D | Vs | V total size index / weighted by relative I-state | PaDEL WHIM descriptor | 159.469720195808 |
| RDKit | 2D | VSA_EState1 | VSA EState Descriptor 1 | MOE-type descriptor | 48.1170890022676 |
| RDKit | 2D | VSA_EState8 | VSA EState Descriptor 8 | MOE-type descriptor | 6.82079680020156 |
| RDKit | 2D | VSA_EState9 | VSA EState Descriptor 9 | MOE-type descriptor | -7.82677469135802 |
| PaDEL | 3D | Vu | V total size index / unweighted | PaDEL WHIM descriptor | 167.531556909511 |
| PaDEL | 3D | Vv | V total size index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 112.468785154832 |
| PaDEL | 3D | WNSA.1 | PNSA-1 * total molecular surface area /1000 | CPSA descriptor | 95.0662562673285 |
| PaDEL | 3D | WNSA.2 | PNSA-2 * total molecular surface area / 1000 | CPSA descriptor | -182.011250713394 |
| PaDEL | 3D | WNSA.3 | PNSA-3 * total molecular surface area / 1000 | CPSA descriptor | -18.3023103305869 |
| PaDEL | 2D | WPATH | Weiner path number | Wiener Numbers descriptor | 528 |
| PaDEL | 2D | WPOL | Weiner polarity number | Wiener Numbers descriptor | 22 |
| PaDEL | 3D | WPSA.1 | PPSA-1 * total molecular surface area / 1000 | CPSA descriptor | 295.126590767229 |
| PaDEL | 3D | WPSA.2 | PPSA-2 * total molecular surface area /1000 | CPSA descriptor | 565.041288186122 |
| PaDEL | 3D | WPSA.3 | PPSA-3 * total molecular surface area / 1000 | CPSA descriptor | 15.4370828554722 |
| PaDEL | 2D | WTPT.1 | Molecular ID | PaDEL Weighted Path descriptor | 32.0084494376338 |
| PaDEL | 2D | WTPT.2 | Molecular ID / number of atoms | PaDEL Weighted Path descriptor | 1.88284996691964 |
| PaDEL | 2D | WTPT.3 | Sum of path lengths starting from heteroatoms | PaDEL Weighted Path descriptor | 26.4932449366117 |
| PaDEL | 2D | WTPT.4 | Sum of path lengths starting from oxygens | PaDEL Weighted Path descriptor | 19.4621527689205 |
| PaDEL | 2D | XLogP | XLogP | XLogP descriptor | 0.292 |
| PaDEL | 2D | Zagreb | Sum of the squares of atom degree over all heavy atoms i | Zagreb Index descriptor | 74 |
| PaDEL | 2D | ZMIC0 | Z-modified information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 64.8008106085367 |
| PaDEL | 2D | ZMIC1 | Z-modified information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 48.9454195097512 |
| PaDEL | 2D | ZMIC2 | Z-modified information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 49.4946517165171 |
| PaDEL | 2D | ZMIC3 | Z-modified information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 49.4946517165171 |
| PaDEL | 2D | ZMIC4 | Z-modified information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 49.4946517165171 |
| PaDEL | 2D | ZMIC5 | Z-modified information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 49.4946517165171 |
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