![4-Methylbenzene-1-sulfonate; triethyl({2-[(3,4,5-trimethoxyphenyl)carbonyloxy]ethyl})azanium](/neurotoxkb/images/PNG/CID_11756111.png)
4-Methylbenzene-1-sulfonate; triethyl({2-[(3,4,5-trimethoxyphenyl)carbonyloxy]ethyl})azanium
| Tool | Type | Descriptor | Description | Descriptor class | Result |
|---|---|---|---|---|---|
| PaDEL | 2D | AATS0e | Average Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.81743445833333 |
| PaDEL | 2D | AATS0i | Average Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 164.083224771907 |
| PaDEL | 2D | AATS0m | Average Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 96.0552923611114 |
| PaDEL | 2D | AATS0p | Average Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 1.40192790943629 |
| PaDEL | 2D | AATS0s | Average Broto-Moreau autocorrelation - lag 0 / weighted by I-state | Auto correlation descriptor | 5.09790928402682 |
| PaDEL | 2D | AATS0v | Average Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes | Auto correlation descriptor | 198.739426574734 |
| PaDEL | 2D | AATS1e | Average Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.84727888888889 |
| PaDEL | 2D | AATS1i | Average Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 146.145307761067 |
| PaDEL | 2D | AATS1m | Average Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 102.375015597222 |
| PaDEL | 2D | AATS1p | Average Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 1.70310832597222 |
| PaDEL | 2D | AATS1s | Average Broto-Moreau autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | 2.83581961591221 |
| PaDEL | 2D | AATS1v | Average Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | 242.471851585261 |
| PaDEL | 2D | AATS2e | Average Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.93923474015749 |
| PaDEL | 2D | AATS2i | Average Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 160.61973976719 |
| PaDEL | 2D | AATS2m | Average Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 72.8520682047243 |
| PaDEL | 2D | AATS2p | Average Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 1.33355090009507 |
| PaDEL | 2D | AATS2s | Average Broto-Moreau autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | 3.89340915718868 |
| PaDEL | 2D | AATS2v | Average Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 189.813978368528 |
| PaDEL | 2D | AATS3e | Average Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.75089938666667 |
| PaDEL | 2D | AATS3i | Average Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 157.169119996473 |
| PaDEL | 2D | AATS3m | Average Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 67.3322056933333 |
| PaDEL | 2D | AATS3p | Average Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 1.37671860020251 |
| PaDEL | 2D | AATS3s | Average Broto-Moreau autocorrelation - lag 3 / weighted by I-state | Auto correlation descriptor | 2.99703703703704 |
| PaDEL | 2D | AATS3v | Average Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 189.084668761266 |
| PaDEL | 2D | AATS4e | Average Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.67390512299464 |
| PaDEL | 2D | AATS4i | Average Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 158.670756544979 |
| PaDEL | 2D | AATS4m | Average Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 48.9607211871657 |
| PaDEL | 2D | AATS4p | Average Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 1.16231235568993 |
| PaDEL | 2D | AATS4s | Average Broto-Moreau autocorrelation - lag 4 / weighted by I-state | Auto correlation descriptor | 2.99001452432825 |
| PaDEL | 2D | AATS4v | Average Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 152.668636515328 |
| PaDEL | 2D | AATS5e | Average Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.62797355882353 |
| PaDEL | 2D | AATS5i | Average Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 168.923328193287 |
| PaDEL | 2D | AATS5m | Average Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 35.5023374264707 |
| PaDEL | 2D | AATS5p | Average Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 0.91040062664667 |
| PaDEL | 2D | AATS5s | Average Broto-Moreau autocorrelation - lag 5 / weighted by I-state | Auto correlation descriptor | 2.68536673928831 |
| PaDEL | 2D | AATS5v | Average Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 114.236544019733 |
| PaDEL | 2D | AATS6e | Average Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.60322259310346 |
| PaDEL | 2D | AATS6i | Average Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 166.858391429549 |
| PaDEL | 2D | AATS6m | Average Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 39.1782217586208 |
| PaDEL | 2D | AATS6p | Average Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 0.966180762804792 |
| PaDEL | 2D | AATS6s | Average Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | 2.70498084291188 |
| PaDEL | 2D | AATS6v | Average Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 123.295147154584 |
| PaDEL | 2D | AATS7e | Average Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.96556254867257 |
| PaDEL | 2D | AATS7i | Average Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 167.990806011674 |
| PaDEL | 2D | AATS7m | Average Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 40.0424319823009 |
| PaDEL | 2D | AATS7p | Average Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 0.988989051343112 |
| PaDEL | 2D | AATS7s | Average Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | 3.40929203539823 |
| PaDEL | 2D | AATS7v | Average Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 134.290777294115 |
| PaDEL | 2D | AATS8e | Average Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.86593695454546 |
| PaDEL | 2D | AATS8i | Average Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 160.678150416426 |
| PaDEL | 2D | AATS8m | Average Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 43.097133034091 |
| PaDEL | 2D | AATS8p | Average Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 1.19811490840501 |
| PaDEL | 2D | AATS8s | Average Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | 2.94412878787879 |
| PaDEL | 2D | AATS8v | Average Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | 158.092923372667 |
| PaDEL | 2D | AATSC0c | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by charges | Auto correlation descriptor | 0.015679242340673 |
| PaDEL | 2D | AATSC0e | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.106245421103395 |
| PaDEL | 2D | AATSC0i | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 1.34770340394092 |
| PaDEL | 2D | AATSC0m | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 45.5604511381172 |
| PaDEL | 2D | AATSC0p | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 0.263043462686623 |
| PaDEL | 2D | AATSC0s | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state | Auto correlation descriptor | 2.03585937036931 |
| PaDEL | 2D | AATSC0v | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes | Auto correlation descriptor | 49.8713383662902 |
| PaDEL | 2D | AATSC1c | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | -0.006369972641352 |
| PaDEL | 2D | AATSC1e | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.005575421103395 |
| PaDEL | 2D | AATSC1i | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | -0.432459239702077 |
| PaDEL | 2D | AATSC1m | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 8.92368404436733 |
| PaDEL | 2D | AATSC1p | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | -0.056976660344907 |
| PaDEL | 2D | AATSC1s | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | -0.355400331583727 |
| PaDEL | 2D | AATSC1v | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | -4.06837022920374 |
| PaDEL | 2D | AATSC2c | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | -0.002325542877693 |
| PaDEL | 2D | AATSC2e | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.010994794447786 |
| PaDEL | 2D | AATSC2i | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 0.297609471828237 |
| PaDEL | 2D | AATSC2m | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 6.78898992749952 |
| PaDEL | 2D | AATSC2p | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 0.056098737795049 |
| PaDEL | 2D | AATSC2s | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | 0.727825469255072 |
| PaDEL | 2D | AATSC2v | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 10.3334724054477 |
| PaDEL | 2D | AATSC3c | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | 0.002341366164196 |
| PaDEL | 2D | AATSC3e | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.006958323896605 |
| PaDEL | 2D | AATSC3i | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 0.106592755138683 |
| PaDEL | 2D | AATSC3m | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 0.873639962623464 |
| PaDEL | 2D | AATSC3p | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | -0.003813297082675 |
| PaDEL | 2D | AATSC3s | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state | Auto correlation descriptor | 0.205227036682459 |
| PaDEL | 2D | AATSC3v | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 0.683326150395507 |
| PaDEL | 2D | AATSC4c | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | -0.001681247862423 |
| PaDEL | 2D | AATSC4e | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.002793313260258 |
| PaDEL | 2D | AATSC4i | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | -0.428175574013028 |
| PaDEL | 2D | AATSC4m | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | -5.50983127225272 |
| PaDEL | 2D | AATSC4p | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | -0.074462440709547 |
| PaDEL | 2D | AATSC4s | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state | Auto correlation descriptor | -0.070665925593139 |
| PaDEL | 2D | AATSC4v | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | -12.865148053599 |
| PaDEL | 2D | AATSC5c | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | 0.000420282035717 |
| PaDEL | 2D | AATSC5e | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.008331564803468 |
| PaDEL | 2D | AATSC5i | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 0.09293213942806 |
| PaDEL | 2D | AATSC5m | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 4.3761355455701 |
| PaDEL | 2D | AATSC5p | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 0.024887746042436 |
| PaDEL | 2D | AATSC5s | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state | Auto correlation descriptor | 0.0332509932787 |
| PaDEL | 2D | AATSC5v | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 4.27648586080663 |
| PaDEL | 2D | AATSC6c | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 0.001918785625004 |
| PaDEL | 2D | AATSC6e | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.005538126980896 |
| PaDEL | 2D | AATSC6i | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | -0.052165444330862 |
| PaDEL | 2D | AATSC6m | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 3.05675034368349 |
| PaDEL | 2D | AATSC6p | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | -0.002715451290792 |
| PaDEL | 2D | AATSC6s | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | 0.181856928659957 |
| PaDEL | 2D | AATSC6v | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 3.57246364479233 |
| PaDEL | 2D | AATSC7c | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | -0.00220240909194 |
| PaDEL | 2D | AATSC7e | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.037913254067997 |
| PaDEL | 2D | AATSC7i | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 0.165979414778758 |
| PaDEL | 2D | AATSC7m | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | -8.10651260468558 |
| PaDEL | 2D | AATSC7p | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 0.032163666326541 |
| PaDEL | 2D | AATSC7s | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | -0.667513936082099 |
| PaDEL | 2D | AATSC7v | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 0.627612421977558 |
| PaDEL | 2D | AATSC8c | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | 3.15996683265775E-05 |
| PaDEL | 2D | AATSC8e | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.024649819461981 |
| PaDEL | 2D | AATSC8i | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 0.058880121909764 |
| PaDEL | 2D | AATSC8m | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | -16.0178087700617 |
| PaDEL | 2D | AATSC8p | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | -0.00508252211745 |
| PaDEL | 2D | AATSC8s | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | -0.625436203299089 |
| PaDEL | 2D | AATSC8v | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | -11.3585945621147 |
| Pybel | 1D | abonds | Number of aromatic bonds | Constitutional descriptor | 12 |
| PaDEL | 3D | Ae | A total size index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 170.986131618792 |
| PaDEL | 3D | Ai | A total size index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 176.96746761592 |
| PaDEL | 2D | ALogP | Ghose-Crippen LogKow | ALOGP descriptor | -0.558000000000003 |
| PaDEL | 2D | ALogp2 | Square of AlogP | ALOGP descriptor | 0.311364000000003 |
| PaDEL | 3D | Am | A total size index / weighted by relative mass | PaDEL WHIM descriptor | 131.131129950486 |
| PaDEL | 2D | AMR | Molar refractivity | ALOGP descriptor | 138.5609 |
| PaDEL | 2D | AMW | Average molecular weight (Molecular weight / Total number of atoms) | PaDEL Weight descriptor | 7.10033316866668 |
| PaDEL | 3D | Ap | A total size index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 156.520849957001 |
| PaDEL | 2D | apol | Sum of the atomic polarizabilities (including implicit hydrogens) | APol descriptor | 79.0873409999999 |
| PaDEL | 3D | As | A total size index / weighted by relative I-state | PaDEL WHIM descriptor | 172.894479896609 |
| PaDEL | 2D | ASP.0 | Average simple path, order 0 | PaDEL ChiPath descriptor | 0.761372960060731 |
| PaDEL | 2D | ASP.1 | Average simple path, order 1 | PaDEL ChiPath descriptor | 0.471405983086652 |
| PaDEL | 2D | ASP.2 | Average simple path, order 2 | PaDEL ChiPath descriptor | 0.299859096515971 |
| PaDEL | 2D | ASP.3 | Average simple path, order 3 | PaDEL ChiPath descriptor | 0.200070095228449 |
| PaDEL | 2D | ASP.4 | Average simple path, order 4 | PaDEL ChiPath descriptor | 0.133110437130387 |
| PaDEL | 2D | ASP.5 | Average simple path, order 5 | PaDEL ChiPath descriptor | 0.082265472093534 |
| PaDEL | 2D | ASP.6 | Average simple path, order 6 | PaDEL ChiPath descriptor | 0.056795812755193 |
| PaDEL | 2D | ASP.7 | Average simple path, order 7 | PaDEL ChiPath descriptor | 0.036990136142075 |
| RDKit | 3D | Asphericity | Molecular asphericity | Geometrical descriptor | 0.244415761096749 |
| Pybel | 1D | atoms | Number of atoms | Constitutional descriptor | 72 |
| PaDEL | 2D | ATS0e | Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 562.855281 |
| PaDEL | 2D | ATS0i | Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 11813.9921835773 |
| PaDEL | 2D | ATS0m | Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 6915.98105000002 |
| PaDEL | 2D | ATS0p | Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 100.938809479413 |
| PaDEL | 2D | ATS0s | Broto-Moreau autocorrelation - lag 0 / weighted by I-state | Auto correlation descriptor | 367.049468449931 |
| PaDEL | 2D | ATS0v | Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes | Auto correlation descriptor | 14309.2387133809 |
| PaDEL | 2D | ATS1e | Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 565.00408 |
| PaDEL | 2D | ATS1i | Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 10522.4621587968 |
| PaDEL | 2D | ATS1m | Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 7371.00112299999 |
| PaDEL | 2D | ATS1p | Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 122.62379947 |
| PaDEL | 2D | ATS1s | Broto-Moreau autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | 204.179012345679 |
| PaDEL | 2D | ATS1v | Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | 17457.9733141388 |
| PaDEL | 2D | ATS2e | Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1008.282812 |
| PaDEL | 2D | ATS2i | Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 20398.7069504331 |
| PaDEL | 2D | ATS2m | Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 9252.21266199999 |
| PaDEL | 2D | ATS2p | Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 169.360964312074 |
| PaDEL | 2D | ATS2s | Broto-Moreau autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | 494.462962962963 |
| PaDEL | 2D | ATS2v | Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 24106.375252803 |
| PaDEL | 2D | ATS3e | Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1162.634908 |
| PaDEL | 2D | ATS3i | Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 23575.367999471 |
| PaDEL | 2D | ATS3m | Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 10099.830854 |
| PaDEL | 2D | ATS3p | Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 206.507790030376 |
| PaDEL | 2D | ATS3s | Broto-Moreau autocorrelation - lag 3 / weighted by I-state | Auto correlation descriptor | 449.555555555556 |
| PaDEL | 2D | ATS3v | Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 28362.7003141899 |
| PaDEL | 2D | ATS4e | Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1435.020258 |
| PaDEL | 2D | ATS4i | Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 29671.4314739111 |
| PaDEL | 2D | ATS4m | Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 9155.65486199999 |
| PaDEL | 2D | ATS4p | Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 217.352410514018 |
| PaDEL | 2D | ATS4s | Broto-Moreau autocorrelation - lag 4 / weighted by I-state | Auto correlation descriptor | 559.132716049383 |
| PaDEL | 2D | ATS4v | Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 28549.0350283664 |
| PaDEL | 2D | ATS5e | Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1556.106606 |
| PaDEL | 2D | ATS5i | Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 34460.3589514306 |
| PaDEL | 2D | ATS5m | Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 7242.47683500002 |
| PaDEL | 2D | ATS5p | Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 185.721727835921 |
| PaDEL | 2D | ATS5s | Broto-Moreau autocorrelation - lag 5 / weighted by I-state | Auto correlation descriptor | 547.814814814815 |
| PaDEL | 2D | ATS5v | Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 23304.2549800255 |
| PaDEL | 2D | ATS6e | Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1102.467276 |
| PaDEL | 2D | ATS6i | Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 24194.4667572846 |
| PaDEL | 2D | ATS6m | Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 5680.84215500001 |
| PaDEL | 2D | ATS6p | Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 140.096210606695 |
| PaDEL | 2D | ATS6s | Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | 392.222222222223 |
| PaDEL | 2D | ATS6v | Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 17877.7963374147 |
| PaDEL | 2D | ATS7e | Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 900.108568 |
| PaDEL | 2D | ATS7i | Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 18982.9610793192 |
| PaDEL | 2D | ATS7m | Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 4524.794814 |
| PaDEL | 2D | ATS7p | Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 111.755762801772 |
| PaDEL | 2D | ATS7s | Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | 385.25 |
| PaDEL | 2D | ATS7v | Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 15174.857834235 |
| PaDEL | 2D | ATS8e | Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 692.202452 |
| PaDEL | 2D | ATS8i | Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 14139.6772366455 |
| PaDEL | 2D | ATS8m | Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 3792.54770700001 |
| PaDEL | 2D | ATS8p | Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 105.434111939641 |
| PaDEL | 2D | ATS8s | Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | 259.083333333333 |
| PaDEL | 2D | ATS8v | Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | 13912.1772567947 |
| PaDEL | 2D | ATSC0c | Centered Broto-Moreau autocorrelation - lag 0 / weighted by charges | Auto correlation descriptor | 1.12890544852844 |
| PaDEL | 2D | ATSC0e | Centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 7.64967031944443 |
| PaDEL | 2D | ATSC0i | Centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 97.034645083746 |
| PaDEL | 2D | ATSC0m | Centered Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 3280.35248194444 |
| PaDEL | 2D | ATSC0p | Centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 18.9391293134369 |
| PaDEL | 2D | ATSC0s | Centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state | Auto correlation descriptor | 146.581874666591 |
| PaDEL | 2D | ATSC0v | Centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes | Auto correlation descriptor | 3590.73636237289 |
| PaDEL | 2D | ATSC1c | Centered Broto-Moreau autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | -0.458638030177318 |
| PaDEL | 2D | ATSC1e | Centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.40143031944443 |
| PaDEL | 2D | ATSC1i | Centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | -31.1370652585496 |
| PaDEL | 2D | ATSC1m | Centered Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 642.505251194448 |
| PaDEL | 2D | ATSC1p | Centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | -4.10231954483332 |
| PaDEL | 2D | ATSC1s | Centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | -25.5888238740283 |
| PaDEL | 2D | ATSC1v | Centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | -292.922656502669 |
| PaDEL | 2D | ATSC2c | Centered Broto-Moreau autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | -0.295343945467006 |
| PaDEL | 2D | ATSC2e | Centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.39633889486879 |
| PaDEL | 2D | ATSC2i | Centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 37.7964029221861 |
| PaDEL | 2D | ATSC2m | Centered Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 862.201720792439 |
| PaDEL | 2D | ATSC2p | Centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 7.12453969997127 |
| PaDEL | 2D | ATSC2s | Centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | 92.4338345953941 |
| PaDEL | 2D | ATSC2v | Centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 1312.35099549185 |
| PaDEL | 2D | ATSC3c | Centered Broto-Moreau autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | 0.351204924629336 |
| PaDEL | 2D | ATSC3e | Centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.04374858449073 |
| PaDEL | 2D | ATSC3i | Centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 15.9889132708024 |
| PaDEL | 2D | ATSC3m | Centered Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 131.04599439352 |
| PaDEL | 2D | ATSC3p | Centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | -0.571994562401315 |
| PaDEL | 2D | ATSC3s | Centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state | Auto correlation descriptor | 30.7840555023688 |
| PaDEL | 2D | ATSC3v | Centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 102.498922559326 |
| PaDEL | 2D | ATSC4c | Centered Broto-Moreau autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | -0.314393350273066 |
| PaDEL | 2D | ATSC4e | Centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.522349579668191 |
| PaDEL | 2D | ATSC4i | Centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | -80.0688323404362 |
| PaDEL | 2D | ATSC4m | Centered Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | -1030.33844791126 |
| PaDEL | 2D | ATSC4p | Centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | -13.9244764126853 |
| PaDEL | 2D | ATSC4s | Centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state | Auto correlation descriptor | -13.214528085917 |
| PaDEL | 2D | ATSC4v | Centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | -2405.78268602301 |
| PaDEL | 2D | ATSC5c | Centered Broto-Moreau autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | 0.085737535286229 |
| PaDEL | 2D | ATSC5e | Centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.69963921990744 |
| PaDEL | 2D | ATSC5i | Centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 18.9581564433243 |
| PaDEL | 2D | ATSC5m | Centered Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 892.731651296299 |
| PaDEL | 2D | ATSC5p | Centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 5.07710019265684 |
| PaDEL | 2D | ATSC5s | Centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state | Auto correlation descriptor | 6.78320262885488 |
| PaDEL | 2D | ATSC5v | Centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 872.403115604552 |
| PaDEL | 2D | ATSC6c | Centered Broto-Moreau autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 0.278223915625645 |
| PaDEL | 2D | ATSC6e | Centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.803028412229968 |
| PaDEL | 2D | ATSC6i | Centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | -7.56398942797504 |
| PaDEL | 2D | ATSC6m | Centered Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 443.228799834106 |
| PaDEL | 2D | ATSC6p | Centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | -0.393740437164875 |
| PaDEL | 2D | ATSC6s | Centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | 26.3692546556938 |
| PaDEL | 2D | ATSC6v | Centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 518.007228494887 |
| PaDEL | 2D | ATSC7c | Centered Broto-Moreau autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | -0.24887222738921 |
| PaDEL | 2D | ATSC7e | Centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | -4.2841977096837 |
| PaDEL | 2D | ATSC7i | Centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 18.7556738699996 |
| PaDEL | 2D | ATSC7m | Centered Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | -916.035924329471 |
| PaDEL | 2D | ATSC7p | Centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 3.63449429489915 |
| PaDEL | 2D | ATSC7s | Centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | -75.4290747772772 |
| PaDEL | 2D | ATSC7v | Centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 70.920203683464 |
| PaDEL | 2D | ATSC8c | Centered Broto-Moreau autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | 0.002780770812739 |
| PaDEL | 2D | ATSC8e | Centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | -2.16918411265434 |
| PaDEL | 2D | ATSC8i | Centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 5.1814507280592 |
| PaDEL | 2D | ATSC8m | Centered Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | -1409.56717176543 |
| PaDEL | 2D | ATSC8p | Centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | -0.447261946335594 |
| PaDEL | 2D | ATSC8s | Centered Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | -55.0383858903199 |
| PaDEL | 2D | ATSC8v | Centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | -999.556321466097 |
| PaDEL | 3D | Au | A total size index / unweighted | PaDEL WHIM descriptor | 174.095517137673 |
| PaDEL | 3D | Av | A total size index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 148.07405262159 |
| PaDEL | 2D | AVP.0 | Average valence path, order 0 | PaDEL ChiPath descriptor | 0.619327725624748 |
| PaDEL | 2D | AVP.1 | Average valence path, order 1 | PaDEL ChiPath descriptor | 0.348203189785024 |
| PaDEL | 2D | AVP.2 | Average valence path, order 2 | PaDEL ChiPath descriptor | 0.193902773291761 |
| PaDEL | 2D | AVP.3 | Average valence path, order 3 | PaDEL ChiPath descriptor | 0.130815449971461 |
| PaDEL | 2D | AVP.4 | Average valence path, order 4 | PaDEL ChiPath descriptor | 0.070537258892147 |
| PaDEL | 2D | AVP.5 | Average valence path, order 5 | PaDEL ChiPath descriptor | 0.028748278198956 |
| PaDEL | 2D | AVP.6 | Average valence path, order 6 | PaDEL ChiPath descriptor | 0.014846209624001 |
| PaDEL | 2D | AVP.7 | Average valence path, order 7 | PaDEL ChiPath descriptor | 0.008859460615727 |
| RDKit | 2D | BalabanJ | Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982). | Topological descriptor | 4.62026478190678E-07 |
| PaDEL | 2D | BCUTc.1h | nlow highest partial charge weighted BCUTS | BCUT descriptor | 0.375288823817481 |
| PaDEL | 2D | BCUTc.1l | nhigh lowest partial charge weighted BCUTS | BCUT descriptor | -0.346875660762363 |
| PaDEL | 2D | BCUTp.1h | nlow highest polarizability weighted BCUTS | BCUT descriptor | 10.6966832971545 |
| PaDEL | 2D | BCUTp.1l | nhigh lowest polarizability weighted BCUTS | BCUT descriptor | 4.94266530185103 |
| PaDEL | 2D | BCUTw.1h | nlow highest atom weighted BCUTS | BCUT descriptor | 31.9720728120472 |
| PaDEL | 2D | BCUTw.1l | nhigh lowest atom weighted BCUTS | BCUT descriptor | 11.85 |
| RDKit | 2D | BertzCT | A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981). | Topological descriptor | 1014.36698708254 |
| PaDEL | 2D | BIC0 | Bond information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 0.244021767033845 |
| PaDEL | 2D | BIC1 | Bond information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 0.498106557601818 |
| PaDEL | 2D | BIC2 | Bond information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 0.683270059449422 |
| PaDEL | 2D | BIC3 | Bond information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 0.737501292336329 |
| PaDEL | 2D | BIC4 | Bond information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 0.756680872247044 |
| PaDEL | 2D | BIC5 | Bond information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 0.766023589136923 |
| Pybel | 1D | bonds | Number of bonds | Constitutional descriptor | 72 |
| 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 | 59.144659 |
| PaDEL | 2D | C1SP2 | Doubly bound carbon bound to one other carbon | PaDEL Carbon Types descriptor | 1 |
| PaDEL | 2D | C1SP3 | Singly bound carbon bound to one other carbon | PaDEL Carbon Types descriptor | 9 |
| PaDEL | 2D | C2SP2 | Doubly bound carbon bound to two other carbons | PaDEL Carbon Types descriptor | 10 |
| PaDEL | 2D | C3SP2 | Doubly bound carbon bound to three other carbons | PaDEL Carbon Types descriptor | 2 |
| RDKit | 2D | Chi0 | From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 26.6480536021256 |
| 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 | 21.6210837307452 |
| RDKit | 2D | Chi0v | From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 22.4375803116729 |
| RDKit | 2D | Chi1 | From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 16.4992094080328 |
| RDKit | 2D | Chi1n | Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991). | Connectivity descriptor | 11.3504640284302 |
| RDKit | 2D | Chi1v | From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 12.758712318894 |
| 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 | 7.83104180521832 |
| RDKit | 2D | Chi2v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 9.21069461647322 |
| 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 | 6.02133426675726 |
| RDKit | 2D | Chi3v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 6.87085006292279 |
| 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 | 3.46435948248454 |
| RDKit | 2D | Chi4v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 3.93377557930582 |
| PaDEL | 2D | CIC0 | Complementary information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 4.62286360100888 |
| PaDEL | 2D | CIC1 | Complementary information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 3.01200414079358 |
| PaDEL | 2D | CIC2 | Complementary information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 1.83809531307092 |
| PaDEL | 2D | CIC3 | Complementary information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 1.49427743109642 |
| PaDEL | 2D | CIC4 | Complementary information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 1.37268177134415 |
| PaDEL | 2D | CIC5 | Complementary information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 1.3134503476429 |
| PaDEL | 2D | CrippenLogP | Crippen's LogP | Crippen descriptor | 5.34907000000001 |
| PaDEL | 2D | CrippenMR | Crippen's molar refractivity | Crippen descriptor | 136.0768 |
| Pybel | 1D | dbonds | Number of double bonds | Constitutional descriptor | 3 |
| PaDEL | 3D | De | D total accessibility index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 1.39510739129086 |
| 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 | 47.370022194324 |
| 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 | 46.481133311813 |
| PaDEL | 3D | Di | D total accessibility index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 1.46747019167954 |
| PaDEL | 3D | Dm | D total accessibility index / weighted by relative mass | PaDEL WHIM descriptor | 1.0495447232156 |
| PaDEL | 3D | Dp | D total accessibility index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 1.25861684199479 |
| PaDEL | 3D | DPSA.1 | Difference of PPSA-1 and PNSA-1 | CPSA descriptor | 478.06012199373 |
| PaDEL | 3D | DPSA.2 | Difference of FPSA-2 and PNSA-2 | CPSA descriptor | 2786.79614539384 |
| PaDEL | 3D | DPSA.3 | Difference of PPSA-3 and PNSA-3 | CPSA descriptor | 73.7406020161232 |
| PaDEL | 3D | Ds | D total accessibility index / weighted by relative I-state | PaDEL WHIM descriptor | 1.41910226436028 |
| PaDEL | 3D | Du | D total accessibility index / unweighted | PaDEL WHIM descriptor | 1.43727368086078 |
| PaDEL | 3D | Dv | D total accessibility index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 1.18150010713135 |
| PaDEL | 3D | E1e | 1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.45723610283028 |
| PaDEL | 3D | E1i | 1st component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.449106059931705 |
| PaDEL | 3D | E1m | 1st component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.539793836407424 |
| PaDEL | 3D | E1p | 1st component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.470263596778905 |
| PaDEL | 3D | E1s | 1st component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.460879010662066 |
| PaDEL | 3D | E1u | 1st component accessibility directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.452528208391105 |
| PaDEL | 3D | E1v | 1st component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.468692370340725 |
| PaDEL | 3D | E2e | 2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.472655010193083 |
| PaDEL | 3D | E2i | 2nd component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.531097154419574 |
| PaDEL | 3D | E2m | 2nd component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.217755075813627 |
| PaDEL | 3D | E2p | 2nd component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.416970918464754 |
| PaDEL | 3D | E2s | 2nd component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.481587345499136 |
| PaDEL | 3D | E2u | 2nd component accessibility directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.515565820463934 |
| PaDEL | 3D | E2v | 2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.360694972091657 |
| PaDEL | 3D | E3e | 3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.465216278267496 |
| PaDEL | 3D | E3i | 3rd component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.48726697732826 |
| PaDEL | 3D | E3m | 3rd component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.291995810994553 |
| PaDEL | 3D | E3p | 3rd component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.371382326751128 |
| PaDEL | 3D | E3s | 3rd component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.476635908199078 |
| PaDEL | 3D | E3u | 3rd component accessibility directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.469179652005743 |
| PaDEL | 3D | E3v | 3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.352112764698966 |
| PaDEL | 2D | ECCEN | A topological descriptor combining distance and adjacency information | Eccentric Connectivity Index descriptor | 1280523194 |
| RDKit | 3D | Eccentricity | Molecular eccentricity | Geometrical descriptor | 0.921971616152023 |
| PaDEL | 2D | EE_D | Estrada-like index from topological distance matrix | Topological Distance Matrix descriptor | 709.782712893384 |
| PaDEL | 2D | EE_Dt | Estrada-like index from detour matrix | Detour Matrix descriptor | 160.538145543356 |
| PaDEL | 2D | EE_Dze | Estrada-like index from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 103.531191296859 |
| PaDEL | 2D | EE_Dzi | Estrada-like index from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 104.739650864281 |
| PaDEL | 2D | EE_Dzm | Estrada-like index from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 103.447766205508 |
| PaDEL | 2D | EE_Dzp | Estrada-like index from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 174.669466375715 |
| PaDEL | 2D | EE_Dzs | Estrada-like index from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 117.473890656917 |
| PaDEL | 2D | EE_Dzv | Estrada-like index from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 141.202490692277 |
| PaDEL | 2D | EE_DzZ | Estrada-like index from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 103.408972709822 |
| 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 | 16.0874321469854 |
| 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 | 17.7650840420911 |
| 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 | 4.89548347551778 |
| RDKit | 2D | EState_VSA3 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 29.4188689560616 |
| RDKit | 2D | EState_VSA4 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 36.2255079730419 |
| RDKit | 2D | EState_VSA5 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 33.4621267607558 |
| 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 | 24.2654682738464 |
| RDKit | 2D | EState_VSA7 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 6.92373719969062 |
| RDKit | 2D | EState_VSA8 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 20.7712115990719 |
| 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 | 18.9474518152002 |
| PaDEL | 2D | ETA_Alpha | Sum of alpha values of all non-hydrogen vertices of a molecule | Extended Topochemical Atom descriptor | 16.39997 |
| PaDEL | 2D | ETA_AlphaP | Sum of alpha values of all non-hydrogen vertices of a molecule relative to molecular size | Extended Topochemical Atom descriptor | 0.46857 |
| PaDEL | 2D | ETA_Beta | A measure of electronic features of the molecule | Extended Topochemical Atom descriptor | 34.25 |
| PaDEL | 2D | ETA_Beta_ns | A measure of electron-richness of the molecule | Extended Topochemical Atom descriptor | 12.75 |
| PaDEL | 2D | ETA_Beta_s | A measure of electronegative atom count of the molecule | Extended Topochemical Atom descriptor | 21.5 |
| PaDEL | 2D | ETA_BetaP | A measure of electronic features of the molecule relative to molecular size | Extended Topochemical Atom descriptor | 0.97857 |
| PaDEL | 2D | ETA_BetaP_ns | A measure of electron-richness of the molecule relative to molecular size | Extended Topochemical Atom descriptor | 0.36429 |
| PaDEL | 2D | ETA_BetaP_s | A measure of electronegative atom count of the molecule relative to molecular size | Extended Topochemical Atom descriptor | 0.61429 |
| PaDEL | 2D | ETA_dAlpha_B | A measure of count of hydrogen bond acceptor atoms and/or polar surface area | Extended Topochemical Atom descriptor | 0.03143 |
| PaDEL | 2D | ETA_dBeta | A measure of relative unsaturation content | Extended Topochemical Atom descriptor | -8.75 |
| PaDEL | 2D | ETA_dBetaP | A measure of relative unsaturation content relative to molecular size | Extended Topochemical Atom descriptor | -0.25 |
| PaDEL | 2D | ETA_dEpsilon_A | A measure of contribution of unsaturation and electronegative atom count | Extended Topochemical Atom descriptor | 0.15556 |
| PaDEL | 2D | ETA_dEpsilon_B | A measure of contribution of unsaturation | Extended Topochemical Atom descriptor | 0.04127 |
| PaDEL | 2D | ETA_dEpsilon_C | A measure of contribution of electronegativity | Extended Topochemical Atom descriptor | -0.11429 |
| PaDEL | 2D | ETA_dPsi_A | A measure of hydrogen bonding propensity of the molecules | Extended Topochemical Atom descriptor | 0.19033 |
| PaDEL | 2D | ETA_Epsilon_1 | A measure of electronegative atom count | Extended Topochemical Atom descriptor | 0.58889 |
| PaDEL | 2D | ETA_Epsilon_2 | A measure of electronegative atom count | Extended Topochemical Atom descriptor | 0.89429 |
| PaDEL | 2D | ETA_Epsilon_3 | A measure of electronegative atom count | Extended Topochemical Atom descriptor | 0.43333 |
| PaDEL | 2D | ETA_Epsilon_4 | A measure of electronegative atom count | Extended Topochemical Atom descriptor | 0.54762 |
| PaDEL | 2D | ETA_Epsilon_5 | A measure of electronegative atom count | Extended Topochemical Atom descriptor | 0.89429 |
| PaDEL | 2D | ETA_Eta | Composite index Eta | Extended Topochemical Atom descriptor | 31.6867 |
| PaDEL | 2D | ETA_Eta_B | Branching index EtaB | Extended Topochemical Atom descriptor | 0.91483 |
| PaDEL | 2D | ETA_Eta_B_RC | Branching index EtaB (with ring correction) | Extended Topochemical Atom descriptor | 1.08683 |
| PaDEL | 2D | ETA_Eta_F | Functionality index EtaF | Extended Topochemical Atom descriptor | 26.4002 |
| PaDEL | 2D | ETA_Eta_F_L | Local functionality contribution EtaF_local | Extended Topochemical Atom descriptor | 7.41345 |
| PaDEL | 2D | ETA_Eta_L | Local index Eta_local | Extended Topochemical Atom descriptor | 9.08572 |
| PaDEL | 2D | ETA_Eta_R | Composite index Eta for reference alkane | Extended Topochemical Atom descriptor | 58.0869 |
| PaDEL | 2D | ETA_Eta_R_L | Local index Eta_local for reference alkane | Extended Topochemical Atom descriptor | 16.49917 |
| PaDEL | 2D | ETA_EtaP | Composite index Eta relative to molecular size | Extended Topochemical Atom descriptor | 0.90533 |
| PaDEL | 2D | ETA_EtaP_B | Branching index EtaB relative to molecular size | Extended Topochemical Atom descriptor | 0.02614 |
| PaDEL | 2D | ETA_EtaP_B_RC | Branching index EtaB (with ring correction) relative to molecular size | Extended Topochemical Atom descriptor | 0.03105 |
| PaDEL | 2D | ETA_EtaP_F | Functionality index EtaF relative to molecular size | Extended Topochemical Atom descriptor | 0.75429 |
| PaDEL | 2D | ETA_EtaP_F_L | Local functionality contribution EtaF_local relative to molecular size | Extended Topochemical Atom descriptor | 0.21181 |
| PaDEL | 2D | ETA_EtaP_L | Local index Eta_local relative to molecular size | Extended Topochemical Atom descriptor | 0.25959 |
| PaDEL | 2D | ETA_Psi_1 | A measure of hydrogen bonding propensity of the molecules and/or polar surface area | Extended Topochemical Atom descriptor | 0.52396 |
| PaDEL | 2D | ETA_Shape_P | Shape index P | Extended Topochemical Atom descriptor | 0.29472 |
| PaDEL | 2D | ETA_Shape_X | Shape index X | Extended Topochemical Atom descriptor | 0.0752 |
| PaDEL | 2D | ETA_Shape_Y | Shape index Y | Extended Topochemical Atom descriptor | 0.21342 |
| RDKit | 2D | ExactMolWt | The molecule's exact molecular weight. | Molecular property descriptor | 511.223988144 |
| PaDEL | 2D | FMF | Complexity of a molecule | FMF descriptor | 0.083333333333333 |
| PaDEL | 3D | FNSA.1 | PNSA-1 / total molecular surface area | CPSA descriptor | 0.242148149223544 |
| PaDEL | 3D | FNSA.2 | PNSA-2 / total molecular surface area | CPSA descriptor | -0.727954249896275 |
| PaDEL | 3D | FNSA.3 | PNSA-3 / total molecular surface area | CPSA descriptor | -0.037074704154867 |
| RDKit | 2D | FpDensityMorgan1 | Morgan fingerprint density | Topological descriptor | 0.885714285714286 |
| RDKit | 2D | FpDensityMorgan2 | Morgan fingerprint density | Topological descriptor | 1.37142857142857 |
| RDKit | 2D | FpDensityMorgan3 | Morgan fingerprint density | Topological descriptor | 1.74285714285714 |
| PaDEL | 3D | FPSA.1 | PPSA-1 / total molecular surface area | CPSA descriptor | 0.757851850776456 |
| PaDEL | 3D | FPSA.2 | PPSA-2 / total molecular surface area | CPSA descriptor | 2.27828078526911 |
| PaDEL | 3D | FPSA.3 | PPSA-3 / total molecular surface area | CPSA descriptor | 0.042472406480212 |
| RDKit | 1D | fr_aryl_methyl | Number of aryl methyl sites for hydroxylation | Constitutional descriptor | 1 |
| RDKit | 1D | fr_benzene | Number of benzene rings | Constitutional descriptor | 2 |
| RDKit | 1D | fr_C_O | Number of carbonyl O | Constitutional descriptor | 1 |
| RDKit | 1D | fr_C_O_noCOO | Number of carbonyl O, excluding COOH | Constitutional descriptor | 1 |
| RDKit | 1D | fr_ester | Number of esters | Constitutional descriptor | 1 |
| RDKit | 1D | fr_ether | Number of ether oxygens | Constitutional descriptor | 4 |
| RDKit | 1D | fr_methoxy | Number of methoxy groups -OCH3 | Constitutional descriptor | 3 |
| RDKit | 1D | fr_Ndealkylation1 | Number of XCCNR groups | Constitutional descriptor | 1 |
| RDKit | 1D | fr_NH0 | Number of Tertiary amines | Constitutional descriptor | 1 |
| RDKit | 1D | fr_quatN | Number of quarternary nitrogens | Constitutional descriptor | 1 |
| RDKit | 1D | FractionCSP3 | The fraction of C atoms that are SP3 hybridized. | Constitutional descriptor | 0.48 |
| PaDEL | 2D | fragC | Complexity of a system | PaDEL Fragment Complexity descriptor | 35.1 |
| PaDEL | 2D | GATS1c | Geary autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | 1.59309322033241 |
| PaDEL | 2D | GATS1e | Geary autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.683374286956156 |
| PaDEL | 2D | GATS1i | Geary autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 1.66579402967337 |
| PaDEL | 2D | GATS1m | Geary autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 0.873929020329744 |
| PaDEL | 2D | GATS1p | Geary autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 1.56295452223487 |
| PaDEL | 2D | GATS1s | Geary autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | 0.737977484453349 |
| PaDEL | 2D | GATS1v | Geary autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | 1.24092387747317 |
| PaDEL | 2D | GATS2c | Geary autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | 1.45078446130103 |
| PaDEL | 2D | GATS2e | Geary autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.982857088844248 |
| PaDEL | 2D | GATS2i | Geary autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 0.875970940079491 |
| PaDEL | 2D | GATS2m | Geary autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 0.762719580767781 |
| PaDEL | 2D | GATS2p | Geary autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 0.727444884999963 |
| PaDEL | 2D | GATS2s | Geary autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | 0.47262337369789 |
| PaDEL | 2D | GATS2v | Geary autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 0.772103791610708 |
| PaDEL | 2D | GATS3c | Geary autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | 1.03327541384495 |
| PaDEL | 2D | GATS3e | Geary autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.755899875227559 |
| PaDEL | 2D | GATS3i | Geary autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 1.0711645185301 |
| PaDEL | 2D | GATS3m | Geary autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 0.913746381849167 |
| PaDEL | 2D | GATS3p | Geary autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 1.06718453651171 |
| PaDEL | 2D | GATS3s | Geary autocorrelation - lag 3 / weighted by I-state | Auto correlation descriptor | 0.520524897715593 |
| PaDEL | 2D | GATS3v | Geary autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 1.02807969013931 |
| PaDEL | 2D | GATS4c | Geary autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | 0.95471374357627 |
| PaDEL | 2D | GATS4e | Geary autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.93105266935288 |
| PaDEL | 2D | GATS4i | Geary autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 1.32981493472755 |
| PaDEL | 2D | GATS4m | Geary autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 1.00394013163406 |
| PaDEL | 2D | GATS4p | Geary autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 1.25303104529856 |
| PaDEL | 2D | GATS4s | Geary autocorrelation - lag 4 / weighted by I-state | Auto correlation descriptor | 0.938658893255192 |
| PaDEL | 2D | GATS4v | Geary autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 1.27405619489144 |
| PaDEL | 2D | GATS5c | Geary autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | 0.912313700603037 |
| PaDEL | 2D | GATS5e | Geary autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.969624105733455 |
| PaDEL | 2D | GATS5i | Geary autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 0.759332360532733 |
| PaDEL | 2D | GATS5m | Geary autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 0.775870419783303 |
| PaDEL | 2D | GATS5p | Geary autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 0.690388731007071 |
| PaDEL | 2D | GATS5s | Geary autocorrelation - lag 5 / weighted by I-state | Auto correlation descriptor | 0.771211468540439 |
| PaDEL | 2D | GATS5v | Geary autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 0.831828816321433 |
| PaDEL | 2D | GATS6c | Geary autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 1.04768407145398 |
| PaDEL | 2D | GATS6e | Geary autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.917887968377938 |
| PaDEL | 2D | GATS6i | Geary autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 0.922500235640071 |
| PaDEL | 2D | GATS6m | Geary autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 0.88892863525735 |
| PaDEL | 2D | GATS6p | Geary autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 0.907685521954984 |
| PaDEL | 2D | GATS6s | Geary autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | 0.617449652620187 |
| PaDEL | 2D | GATS6v | Geary autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 0.880369340573921 |
| PaDEL | 2D | GATS7c | Geary autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | 1.49639493080328 |
| PaDEL | 2D | GATS7e | Geary autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.78222534657851 |
| PaDEL | 2D | GATS7i | Geary autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 0.750079282237689 |
| PaDEL | 2D | GATS7m | Geary autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 1.0603424236518 |
| PaDEL | 2D | GATS7p | Geary autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 0.627218933643655 |
| PaDEL | 2D | GATS7s | Geary autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | 2.04107340325824 |
| PaDEL | 2D | GATS7v | Geary autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 0.863264685213278 |
| PaDEL | 2D | GATS8c | Geary autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | 1.04070453674724 |
| PaDEL | 2D | GATS8e | Geary autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 1.37418216818238 |
| PaDEL | 2D | GATS8i | Geary autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 0.96107091020673 |
| PaDEL | 2D | GATS8m | Geary autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 1.1644394678765 |
| PaDEL | 2D | GATS8p | Geary autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 0.870977235799568 |
| PaDEL | 2D | GATS8s | Geary autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | 1.44508583092773 |
| PaDEL | 2D | GATS8v | Geary autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | 1.19011596605304 |
| PaDEL | 3D | geomDiameter | Geometrical diameter | PaDEL Petitjean Shape Index descriptor | 14.124269189236 |
| PaDEL | 3D | geomRadius | Geometrical radius (minimum geometric eccentricity) | PaDEL Petitjean Shape Index descriptor | 7.78972135958662 |
| PaDEL | 3D | geomShape | Petitjean geometric shape index | PaDEL Petitjean Shape Index descriptor | 0.81319312170949 |
| PaDEL | 2D | GGI1 | Topological charge index of order 1 | Topological Charge descriptor | 10 |
| PaDEL | 2D | GGI10 | Topological charge index of order 10 | Topological Charge descriptor | 0.185797367615549 |
| PaDEL | 2D | GGI2 | Topological charge index of order 2 | Topological Charge descriptor | 5.11111111111111 |
| PaDEL | 2D | GGI3 | Topological charge index of order 3 | Topological Charge descriptor | 2.75 |
| PaDEL | 2D | GGI4 | Topological charge index of order 4 | Topological Charge descriptor | 1.86666666666667 |
| PaDEL | 2D | GGI5 | Topological charge index of order 5 | Topological Charge descriptor | 1.30555555555555 |
| PaDEL | 2D | GGI6 | Topological charge index of order 6 | Topological Charge descriptor | 0.509387755102041 |
| PaDEL | 2D | GGI7 | Topological charge index of order 7 | Topological Charge descriptor | 0.199652777777778 |
| PaDEL | 2D | GGI8 | Topological charge index of order 8 | Topological Charge descriptor | 0.238851095993953 |
| PaDEL | 2D | GGI9 | Topological charge index of order 9 | Topological Charge descriptor | 0.256875 |
| PaDEL | 2D | gmax | Maximum E-State | Electrotopological State Atom Type descriptor | 12.3503467213286 |
| PaDEL | 2D | gmin | Minimum E-State | Electrotopological State Atom Type descriptor | -5.70069441312803 |
| PaDEL | 3D | GRAV.1 | Gravitational index of heavy atoms | Gravitational Index descriptor | 3288.38441250412 |
| PaDEL | 3D | GRAV.2 | Square root of gravitational index of heavy atoms | Gravitational Index descriptor | 57.3444366308025 |
| PaDEL | 3D | GRAV.3 | Cube root of gravitational index of heavy atoms | Gravitational Index descriptor | 14.8705669627909 |
| PaDEL | 3D | GRAV.4 | Gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index descriptor | 7663.78646735009 |
| PaDEL | 3D | GRAV.5 | Square root of gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index descriptor | 87.5430549349866 |
| PaDEL | 3D | GRAV.6 | Cube root of gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index descriptor | 19.715802781558 |
| PaDEL | 3D | GRAVH.1 | Gravitational index - hydrogens included | Gravitational Index descriptor | 3660.0049911364 |
| PaDEL | 3D | GRAVH.2 | Square root of hydrogen-included gravitational index | Gravitational Index descriptor | 60.4979750994725 |
| PaDEL | 3D | GRAVH.3 | Cube root of hydrogen-included gravitational index | Gravitational Index descriptor | 15.4108724469338 |
| RDKit | 2D | HallKierAlpha | The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991). | Topological descriptor | -2.82 |
| Pybel | 1D | HBA1 | Number of Hydrogen Bond Acceptors 1 (JoelLib) | Constitutional descriptor | 44 |
| Pybel | 1D | HBA2 | Number of Hydrogen Bond Acceptors 2 (JoelLib) | Constitutional descriptor | 8 |
| RDKit | 1D | HeavyAtomCount | Number of heavy atoms of a molecule. | Constitutional descriptor | 35 |
| RDKit | 1D | HeavyAtomMolWt | The average molecular weight of the molecule ignoring hydrogens | Constitutional descriptor | 474.341 |
| PaDEL | 2D | hmax | Maximum H E-State | Electrotopological State Atom Type descriptor | 1.25050924840315 |
| PaDEL | 2D | hmin | Minimum H E-State | Electrotopological State Atom Type descriptor | -0.085399655746971 |
| PaDEL | 2D | HybRatio | Fraction of sp3 carbons to sp2 carbons | Hybridization Ratio descriptor | 0.48 |
| PaDEL | 2D | IC0 | Information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 1.54706140043343 |
| PaDEL | 2D | IC1 | Information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 3.15792086064874 |
| PaDEL | 2D | IC2 | Information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 4.3318296883714 |
| PaDEL | 2D | IC3 | Information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 4.67564757034589 |
| PaDEL | 2D | IC4 | Information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 4.79724323009816 |
| PaDEL | 2D | IC5 | Information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 4.85647465379941 |
| RDKit | 3D | InertialShapeFactor | Inertial shape factor | Geometrical descriptor | 0.000226761822883 |
| 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 | 23273667.4972488 |
| PaDEL | 2D | JGI1 | Mean topological charge index of order 1 | Topological Charge descriptor | 0.285714285714286 |
| PaDEL | 2D | JGI10 | Mean topological charge index of order 10 | Topological Charge descriptor | 0.009778808821871 |
| PaDEL | 2D | JGI2 | Mean topological charge index of order 2 | Topological Charge descriptor | 0.106481481481481 |
| PaDEL | 2D | JGI3 | Mean topological charge index of order 3 | Topological Charge descriptor | 0.052884615384615 |
| PaDEL | 2D | JGI4 | Mean topological charge index of order 4 | Topological Charge descriptor | 0.043410852713178 |
| PaDEL | 2D | JGI5 | Mean topological charge index of order 5 | Topological Charge descriptor | 0.040798611111111 |
| PaDEL | 2D | JGI6 | Mean topological charge index of order 6 | Topological Charge descriptor | 0.018866213151927 |
| PaDEL | 2D | JGI7 | Mean topological charge index of order 7 | Topological Charge descriptor | 0.009075126262626 |
| PaDEL | 2D | JGI8 | Mean topological charge index of order 8 | Topological Charge descriptor | 0.012571110315471 |
| PaDEL | 2D | JGI9 | Mean topological charge index of order 9 | Topological Charge descriptor | 0.013519736842105 |
| PaDEL | 2D | JGT | Global topological charge index | Topological Charge descriptor | 0.596573064020895 |
| RDKit | 2D | Kappa1 | Hall-Kier Kappa1 value | Topological descriptor | 30.2110752019888 |
| RDKit | 2D | Kappa2 | Hall-Kier Kappa2 value | Topological descriptor | 13.9130430381176 |
| RDKit | 2D | Kappa3 | Hall-Kier Kappa2 value | Topological descriptor | 8.71933359353375 |
| PaDEL | 3D | Ke | K global shape index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.328833229930148 |
| PaDEL | 3D | Ki | K global shape index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.327521630031949 |
| PaDEL | 2D | Kier1 | First kappa shape index | KappaShape Indices descriptor | 33.0285714285714 |
| PaDEL | 2D | Kier2 | Second kappa shape index | KappaShape Indices descriptor | 16.0703125 |
| PaDEL | 2D | Kier3 | Third kappa (κ) shape index | KappaShape Indices descriptor | 10.3495838287753 |
| PaDEL | 3D | Km | K global shape index / weighted by relative mass | PaDEL WHIM descriptor | 0.442660949319413 |
| PaDEL | 3D | Kp | K global shape index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.353090618079539 |
| PaDEL | 3D | Ks | K global shape index / weighted by relative I-state | PaDEL WHIM descriptor | 0.327870035796003 |
| PaDEL | 3D | Ku | K global shape index / unweighted | PaDEL WHIM descriptor | 0.329942375030717 |
| PaDEL | 3D | Kv | K global shape index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.368991019987613 |
| PaDEL | 3D | L1e | 1st component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 13.25005218304 |
| PaDEL | 3D | L1i | 1st component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 13.1678690431446 |
| PaDEL | 3D | L1m | 1st component size directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 14.088725870219 |
| PaDEL | 3D | L1p | 1st component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 13.4614803901653 |
| PaDEL | 3D | L1s | 1st component size directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 13.3137019321512 |
| PaDEL | 3D | L1u | 1st component size directional WHIM index / unweighted | PaDEL WHIM descriptor | 13.2190318857958 |
| PaDEL | 3D | L1v | 1st component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 13.4022865594496 |
| PaDEL | 3D | L2e | 2nd component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 8.36330733044961 |
| PaDEL | 3D | L2i | 2nd component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 8.7146586865302 |
| PaDEL | 3D | L2m | 2nd component size directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 6.05486206646463 |
| PaDEL | 3D | L2p | 2nd component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 7.7393329546187 |
| PaDEL | 3D | L2s | 2nd component size directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 8.3969091903622 |
| PaDEL | 3D | L2u | 2nd component size directional WHIM index / unweighted | PaDEL WHIM descriptor | 8.57539380984013 |
| PaDEL | 3D | L2v | 2nd component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 7.32233597225019 |
| PaDEL | 3D | L3e | 3rd component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 2.78401296337013 |
| PaDEL | 3D | L3i | 3rd component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 2.84308942936332 |
| PaDEL | 3D | L3m | 3rd component size directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 2.27495907174634 |
| PaDEL | 3D | L3p | 3rd component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 2.46867751271049 |
| PaDEL | 3D | L3s | 3rd component size directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 2.81431662333199 |
| PaDEL | 3D | L3u | 3rd component size directional WHIM index / unweighted | PaDEL WHIM descriptor | 2.78681869301574 |
| PaDEL | 3D | L3v | 3rd component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 2.40959793407785 |
| RDKit | 2D | LabuteASA | Labute's Approximate Surface Area (ASA from MOE) | MOE-type descriptor | 208.452720151157 |
| PaDEL | 2D | LipinskiFailures | Number failures of the Lipinski's Rule Of 5 | Rule Of Five descriptor | 1 |
| PaDEL | 2D | LipoaffinityIndex | Lipoaffinity index | Electrotopological State Atom Type descriptor | 9.87090698135839 |
| PaDEL | 3D | LOBMAX | The maximum L/B ratio | Length Over Breadth descriptor | 1.4488100375425 |
| PaDEL | 3D | LOBMIN | The L/B ratio for the rotation that results in the minimum area | Length Over Breadth descriptor | 1.13085484167042 |
| Pybel | 2D | logP | octanol/water partition coefficient | Molecular property descriptor | 4.7256 |
| PaDEL | 2D | Mare | Mean atomic Allred-Rochow electronegativities (scaled on carbon atom) | Constitutional descriptor | 0.985611111111112 |
| PaDEL | 2D | MATS1c | Moran autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | -0.40626788609725 |
| PaDEL | 2D | MATS1e | Moran autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.052476813075728 |
| PaDEL | 2D | MATS1i | Moran autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | -0.320886063237276 |
| PaDEL | 2D | MATS1m | Moran autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 0.195864698909917 |
| PaDEL | 2D | MATS1p | Moran autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | -0.21660549843349 |
| PaDEL | 2D | MATS1s | Moran autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | -0.174570177467246 |
| PaDEL | 2D | MATS1v | Moran autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | -0.081577322014556 |
| PaDEL | 2D | MATS2c | Moran autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | -0.148319850357844 |
| PaDEL | 2D | MATS2e | Moran autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.103484878064401 |
| PaDEL | 2D | MATS2i | Moran autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 0.220827127807183 |
| PaDEL | 2D | MATS2m | Moran autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 0.149010594888944 |
| PaDEL | 2D | MATS2p | Moran autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 0.213267941434768 |
| PaDEL | 2D | MATS2s | Moran autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | 0.35750282158391 |
| PaDEL | 2D | MATS2v | Moran autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 0.207202628683261 |
| PaDEL | 2D | MATS3c | Moran autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | 0.149329037291677 |
| PaDEL | 2D | MATS3e | Moran autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.06549292971255 |
| PaDEL | 2D | MATS3i | Moran autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 0.079092146556125 |
| PaDEL | 2D | MATS3m | Moran autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 0.019175401928638 |
| PaDEL | 2D | MATS3p | Moran autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | -0.014496832742878 |
| PaDEL | 2D | MATS3s | Moran autocorrelation - lag 3 / weighted by I-state | Auto correlation descriptor | 0.1008060967616 |
| PaDEL | 2D | MATS3v | Moran autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 0.013701780878161 |
| PaDEL | 2D | MATS4c | Moran autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | -0.107227621456017 |
| PaDEL | 2D | MATS4e | Moran autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.026291140185132 |
| PaDEL | 2D | MATS4i | Moran autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | -0.317707570345944 |
| PaDEL | 2D | MATS4m | Moran autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | -0.120934519624259 |
| PaDEL | 2D | MATS4p | Moran autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | -0.283080369871262 |
| PaDEL | 2D | MATS4s | Moran autocorrelation - lag 4 / weighted by I-state | Auto correlation descriptor | -0.034710612442902 |
| PaDEL | 2D | MATS4v | Moran autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | -0.257966769592352 |
| PaDEL | 2D | MATS5c | Moran autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | 0.026804996477832 |
| PaDEL | 2D | MATS5e | Moran autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.078418107029383 |
| PaDEL | 2D | MATS5i | Moran autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 0.068955928401094 |
| PaDEL | 2D | MATS5m | Moran autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 0.096051189930139 |
| PaDEL | 2D | MATS5p | Moran autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 0.094614577333501 |
| PaDEL | 2D | MATS5s | Moran autocorrelation - lag 5 / weighted by I-state | Auto correlation descriptor | 0.016332657236864 |
| PaDEL | 2D | MATS5v | Moran autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 0.085750372877445 |
| PaDEL | 2D | MATS6c | Moran autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 0.122377445498563 |
| PaDEL | 2D | MATS6e | Moran autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 0.052125794442537 |
| PaDEL | 2D | MATS6i | Moran autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | -0.038706917396158 |
| PaDEL | 2D | MATS6m | Moran autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 0.067092187792805 |
| PaDEL | 2D | MATS6p | Moran autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | -0.010323203865467 |
| PaDEL | 2D | MATS6s | Moran autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | 0.08932686181903 |
| PaDEL | 2D | MATS6v | Moran autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 0.071633602823202 |
| PaDEL | 2D | MATS7c | Moran autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | -0.140466550875787 |
| PaDEL | 2D | MATS7e | Moran autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.356846004978429 |
| PaDEL | 2D | MATS7i | Moran autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 0.123157227542355 |
| PaDEL | 2D | MATS7m | Moran autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | -0.177928716730889 |
| PaDEL | 2D | MATS7p | Moran autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 0.122275102365343 |
| PaDEL | 2D | MATS7s | Moran autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | -0.327878214869531 |
| PaDEL | 2D | MATS7v | Moran autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 0.012584631624841 |
| PaDEL | 2D | MATS8c | Moran autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | 0.002015382353305 |
| PaDEL | 2D | MATS8e | Moran autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | -0.232008299331721 |
| PaDEL | 2D | MATS8i | Moran autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 0.043689228459013 |
| PaDEL | 2D | MATS8m | Moran autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | -0.351572655009571 |
| PaDEL | 2D | MATS8p | Moran autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | -0.019321986053328 |
| PaDEL | 2D | MATS8s | Moran autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | -0.307209924419108 |
| PaDEL | 2D | MATS8v | Moran autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | -0.227757965480879 |
| RDKit | 2D | MaxAbsEStateIndex | Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) | Topological descriptor | 12.350346749811 |
| RDKit | 2D | MaxAbsPartialCharge | Returns molecular charge descriptors | Topological descriptor | 0.744035768700024 |
| 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 | 6.02476848720211 |
| 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 | 5.18624997825042 |
| PaDEL | 2D | maxdO | Maximum atom-type E-State: =O | Electrotopological State Atom Type descriptor | 12.3503467213286 |
| 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 | 5.35034672132855 |
| 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 | 5.35034672172717 |
| PaDEL | 2D | maxdsCH | Maximum atom-type E-State: =CH- | Electrotopological State Atom Type descriptor | 1.62511574500097 |
| PaDEL | 2D | maxdssC | Maximum atom-type E-State: =C< | Electrotopological State Atom Type descriptor | 0.951851861493419 |
| RDKit | 2D | MaxEStateIndex | Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) | Topological descriptor | 12.350346749811 |
| PaDEL | 2D | maxHBa | Maximum E-States for (strong) Hydrogen Bond acceptors | Electrotopological State Atom Type descriptor | 12.3503467213286 |
| 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 | 0.694737808509015 |
| PaDEL | 2D | maxHCsatu | Maximum atom-type H E-State: H on C sp3 bonded to unsaturated C | Electrotopological State Atom Type descriptor | 0.425548097079993 |
| PaDEL | 2D | maxHdsCH | Maximum atom-type H E-State: =CH- | Electrotopological State Atom Type descriptor | 0.649091433752653 |
| PaDEL | 2D | maxHother | Maximum atom-type H E-State: H on aaCH, dCH2 or dsCH | Electrotopological State Atom Type descriptor | 0.649091433752653 |
| RDKit | 2D | MaxPartialCharge | Returns molecular charge descriptors | Topological descriptor | 0.338119138400589 |
| PaDEL | 2D | maxsCH3 | Maximum atom-type E-State: -CH3 | Electrotopological State Atom Type descriptor | 2.16073638433177 |
| PaDEL | 2D | maxsOm | Maximum atom-type E-State: -O- | Electrotopological State Atom Type descriptor | 10.5367629620889 |
| PaDEL | 2D | maxssCH2 | Maximum atom-type E-State: -CH2- | Electrotopological State Atom Type descriptor | 1.02255162042478 |
| PaDEL | 2D | maxssO | Maximum atom-type E-State: -O- | Electrotopological State Atom Type descriptor | 5.45512495017409 |
| PaDEL | 2D | maxssssNp | Maximum atom-type E-State: >N<+ | Electrotopological State Atom Type descriptor | 0.933070214251451 |
| PaDEL | 2D | maxwHBa | Maximum E-States for weak Hydrogen Bond acceptors | Electrotopological State Atom Type descriptor | 1.62511574500097 |
| PaDEL | 2D | McGowan_Volume | McGowan characteristic volume | McGowan Volume descriptor | 3.9544 |
| PaDEL | 2D | MDEC.11 | Molecular distance edge between all primary carbons | MDE descriptor | 0.012866168753256 |
| PaDEL | 2D | MDEC.13 | Molecular distance edge between all primary and tertiary carbons | MDE descriptor | 0.012965984115135 |
| PaDEL | 2D | MDEC.33 | Molecular distance edge between all tertiary carbons | MDE descriptor | 0.000748085025897 |
| PaDEL | 2D | MDEO.11 | Molecular distance edge between all primary oxygens | MDE descriptor | 0.000134164078717 |
| PaDEL | 2D | MDEO.12 | Molecular distance edge between all primary and secondary oxygens | MDE descriptor | 1.99204848470637E-06 |
| PaDEL | 2D | MDEO.22 | Molecular distance edge between all secondary oxygens | MDE descriptor | 1.4324702914937 |
| PaDEL | 2D | meanI | Mean intrinsic state values I | Electrotopological State Atom Type descriptor | 2.54259259259259 |
| PaDEL | 2D | Mi | Mean first first ionization potentials (scaled on carbon atom) | Constitutional descriptor | 7.63879242348636 |
| PaDEL | 2D | MIC0 | Modified information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 16.4294556985048 |
| PaDEL | 2D | MIC1 | Modified information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 32.9244204897265 |
| PaDEL | 2D | MIC2 | Modified information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 37.1508617511758 |
| PaDEL | 2D | MIC3 | Modified information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 38.9868255136315 |
| PaDEL | 2D | MIC4 | Modified information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 39.6409287005476 |
| PaDEL | 2D | MIC5 | Modified information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 39.7006236120347 |
| RDKit | 2D | MinAbsEStateIndex | Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) | Topological descriptor | 0.177685185185185 |
| RDKit | 2D | MinAbsPartialCharge | Returns molecular charge descriptors | Topological descriptor | 0.338119138400589 |
| PaDEL | 2D | minddssS | Minimum atom-type E-State: >S== | Electrotopological State Atom Type descriptor | -5.70069441312803 |
| PaDEL | 2D | mindO | Minimum atom-type E-State: =O | Electrotopological State Atom Type descriptor | 10.5367629620889 |
| PaDEL | 2D | mindsCH | Minimum atom-type E-State: =CH- | Electrotopological State Atom Type descriptor | 1.36908436640014 |
| PaDEL | 2D | mindssC | Minimum atom-type E-State: =C< | Electrotopological State Atom Type descriptor | -0.392905317817512 |
| RDKit | 2D | MinEStateIndex | Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) | Topological descriptor | -4.26958333333333 |
| PaDEL | 2D | minHBa | Minimum E-States for (strong) Hydrogen Bond acceptors | Electrotopological State Atom Type descriptor | 5.25784956087084 |
| 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 | 0.320807418362445 |
| PaDEL | 2D | minHCsatu | Minimum atom-type H E-State: H on C sp3 bonded to unsaturated C | Electrotopological State Atom Type descriptor | 0.425548097079993 |
| PaDEL | 2D | minHdsCH | Minimum atom-type H E-State: =CH- | Electrotopological State Atom Type descriptor | 0.50344907323324 |
| PaDEL | 2D | minHother | Minimum atom-type H E-State: H on aaCH, dCH2 or dsCH | Electrotopological State Atom Type descriptor | 0.50344907323324 |
| RDKit | 2D | MinPartialCharge | Returns molecular charge descriptors | Topological descriptor | -0.744035768700024 |
| PaDEL | 2D | minsCH3 | Minimum atom-type E-State: -CH3 | Electrotopological State Atom Type descriptor | 1.51585861064042 |
| PaDEL | 2D | minsOm | Minimum atom-type E-State: -O- | Electrotopological State Atom Type descriptor | 10.5367629620889 |
| PaDEL | 2D | minssCH2 | Minimum atom-type E-State: -CH2- | Electrotopological State Atom Type descriptor | 0.379973714657838 |
| PaDEL | 2D | minssO | Minimum atom-type E-State: -O- | Electrotopological State Atom Type descriptor | 5.25784956087084 |
| PaDEL | 2D | minssssNp | Minimum atom-type E-State: >N<+ | Electrotopological State Atom Type descriptor | 0.933070214251451 |
| PaDEL | 2D | minwHBa | Minimum E-States for weak Hydrogen Bond acceptors | Electrotopological State Atom Type descriptor | -0.392905317817512 |
| 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 | 1.421 |
| PaDEL | 2D | MLFER_BO | Overall or summation solute hydrogen bond basicity | MLFER descriptor | 1.415 |
| PaDEL | 2D | MLFER_E | Excessive molar refraction | MLFER descriptor | 1.473 |
| PaDEL | 2D | MLFER_L | Solute gas-hexadecane partition coefficient | MLFER descriptor | 14.955 |
| PaDEL | 2D | MLFER_S | Combined dipolarity/polarizability | MLFER descriptor | 3.663 |
| PaDEL | 2D | MLogP | Mannhold LogP | Mannhold LogP descriptor | 3.11 |
| RDKit | 2D | MolLogP | Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999) | Molecular property descriptor | 3.64482 |
| RDKit | 2D | MolMR | Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999) | Molecular property descriptor | 132.2731 |
| RDKit | 2D | MolWt | The average molecular weight of the molecule | Molecular property descriptor | 511.637 |
| PaDEL | 3D | MOMI.R | Radius of gyration | Moment Of Inertia descriptor | 9.28883547104924 |
| PaDEL | 3D | MOMI.X | Moment of inertia along X axis | Moment Of Inertia descriptor | 10171.4137091939 |
| PaDEL | 3D | MOMI.XY | X/Y | Moment Of Inertia descriptor | 1.24508992446042 |
| PaDEL | 3D | MOMI.XZ | X/Z | Moment Of Inertia descriptor | 2.44377565503276 |
| PaDEL | 3D | MOMI.Y | Moment of inertia along Y axis | Moment Of Inertia descriptor | 8169.22015781454 |
| PaDEL | 3D | MOMI.YZ | Y/Z | Moment Of Inertia descriptor | 1.96273024704766 |
| PaDEL | 3D | MOMI.Z | Moment of inertia along Z axis | Moment Of Inertia descriptor | 4162.1716331639 |
| PaDEL | 2D | Mp | Mean atomic polarizabilities (scaled on carbon atom) | Constitutional descriptor | 0.639033108782436 |
| PaDEL | 2D | MPC10 | Molecular path count of order 10 | Path Count descriptor | 38 |
| PaDEL | 2D | MPC2 | Molecular path count of order 2 | Path Count descriptor | 48 |
| PaDEL | 2D | MPC3 | Molecular path count of order 3 | Path Count descriptor | 58 |
| PaDEL | 2D | MPC4 | Molecular path count of order 4 | Path Count descriptor | 61 |
| PaDEL | 2D | MPC5 | Molecular path count of order 5 | Path Count descriptor | 66 |
| PaDEL | 2D | MPC6 | Molecular path count of order 6 | Path Count descriptor | 65 |
| PaDEL | 2D | MPC7 | Molecular path count of order 7 | Path Count descriptor | 54 |
| PaDEL | 2D | MPC8 | Molecular path count of order 8 | Path Count descriptor | 37 |
| PaDEL | 2D | MPC9 | Molecular path count of order 9 | Path Count descriptor | 34 |
| PaDEL | 2D | Mpe | Mean atomic Pauling electronegativities (scaled on carbon atom) | Constitutional descriptor | 0.971078431372547 |
| Pybel | 2D | MR | molar refractivity | Molecular property descriptor | 132.6363 |
| PaDEL | 2D | Mse | Mean atomic Sanderson electronegativities (scaled on carbon atom) | Constitutional descriptor | 1.01125374281784 |
| PaDEL | 2D | Mv | Mean atomic van der Waals volumes (scaled on carbon atom) | Constitutional descriptor | 0.592878132279441 |
| Pybel | 2D | MW | Molecular weight | PaDEL Weight descriptor | 511.62818 |
| PaDEL | 2D | MW | Molecular weight | PaDEL Weight descriptor | 511.223988144001 |
| PaDEL | 2D | MWC10 | Molecular walk count of order 10 | WalkCount descriptor | 11.924723809068 |
| PaDEL | 2D | MWC2 | Molecular walk count of order 2 | WalkCount descriptor | 5.11799381241676 |
| PaDEL | 2D | MWC3 | Molecular walk count of order 3 | WalkCount descriptor | 5.93753620508243 |
| PaDEL | 2D | MWC4 | Molecular walk count of order 4 | WalkCount descriptor | 6.80128303447162 |
| PaDEL | 2D | MWC5 | Molecular walk count of order 5 | WalkCount descriptor | 7.63964228785801 |
| PaDEL | 2D | MWC6 | Molecular walk count of order 6 | WalkCount descriptor | 8.50451313825886 |
| PaDEL | 2D | MWC7 | Molecular walk count of order 7 | WalkCount descriptor | 9.34792603492875 |
| PaDEL | 2D | MWC8 | Molecular walk count of order 8 | WalkCount descriptor | 10.2132123883635 |
| PaDEL | 2D | MWC9 | Molecular walk count of order 9 | WalkCount descriptor | 11.0590313774576 |
| PaDEL | 2D | n6Ring | Number of 6-membered rings | Ring Count descriptor | 2 |
| PaDEL | 2D | nAtom | Number of atoms | Atom Count descriptor | 72 |
| PaDEL | 2D | nAtomLAC | Number of atoms in the longest aliphatic chain | Longest Aliphatic Chain descriptor | 2 |
| PaDEL | 2D | nAtomLC | Number of atoms in the largest chain | Largest Chain descriptor | 12 |
| PaDEL | 2D | nAtomP | Number of atoms in the largest pi system | Largest Pi System descriptor | 12 |
| PaDEL | 2D | nBase | Number of basic groups. The list of basic groups is defined by this SMARTS [$([NH2]-[CX4])], [$([NH](-[CX4])-[CX4])], [$(N(-[CX4])(-[CX4])-[CX4])], [$([*;+;!$(*~[*;-])])], [$(N=C-N)], and [$(N-C=N)] originally presented in JOELib | Basic Group Count descriptor | 1 |
| PaDEL | 2D | nBonds | Number of bonds | PaDEL Bond Count descriptor | 35 |
| PaDEL | 2D | nBonds2 | Total number of bonds (including bonds to hydrogens) | PaDEL Bond Count descriptor | 72 |
| PaDEL | 2D | nBondsD | Number of double bonds | PaDEL Bond Count descriptor | 9 |
| PaDEL | 2D | nBondsD2 | Total number of double bonds | PaDEL Bond Count descriptor | 9 |
| 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 | 9 |
| PaDEL | 2D | nBondsS | Number of single bonds (including bonds with hydrogen) | PaDEL Bond Count descriptor | 63 |
| PaDEL | 2D | nBondsS2 | Total number of single bonds | PaDEL Bond Count descriptor | 63 |
| PaDEL | 2D | nBondsS3 | Total number of single bonds | PaDEL Bond Count descriptor | 26 |
| PaDEL | 2D | nC | Number of carbon atoms | Atom Count descriptor | 25 |
| PaDEL | 2D | nddssS | Count of atom-type E-State: >S== | Electrotopological State Atom Type descriptor | 1 |
| PaDEL | 2D | ndO | Count of atom-type E-State: =O | Electrotopological State Atom Type descriptor | 3 |
| PaDEL | 2D | ndsCH | Count of atom-type E-State: =CH- | Electrotopological State Atom Type descriptor | 6 |
| PaDEL | 2D | ndssC | Count of atom-type E-State: =C< | Electrotopological State Atom Type descriptor | 7 |
| PaDEL | 2D | nH | Number of hydrogen atoms | Atom Count descriptor | 37 |
| 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 | 8 |
| PaDEL | 2D | nHBAcc_Lipinski | Number of hydrogen bond acceptors | PaDEL HBond Acceptor Count descriptor | 9 |
| PaDEL | 2D | nHBAcc2 | Number of hydrogen bond acceptors | PaDEL HBond Acceptor Count descriptor | 8 |
| PaDEL | 2D | nHBAcc3 | Number of hydrogen bond acceptors | PaDEL HBond Acceptor Count descriptor | 8 |
| 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 | nHCsatu | Count of atom-type H E-State: H on C sp3 bonded to unsaturated C | Electrotopological State Atom Type descriptor | 1 |
| PaDEL | 2D | nHdsCH | Count of atom-type H E-State: =CH- | Electrotopological State Atom Type descriptor | 6 |
| PaDEL | 2D | nHeavyAtom | Number of heavy atoms (i.e. not hydrogen) | Atom Count descriptor | 35 |
| PaDEL | 2D | nHother | Count of atom-type H E-State: H on aaCH, dCH2 or dsCH | Electrotopological State Atom Type descriptor | 6 |
| PaDEL | 2D | nN | Number of nitrogen atoms | Atom Count descriptor | 1 |
| PaDEL | 2D | nO | Number of oxygen atoms | Atom Count descriptor | 8 |
| RDKit | 1D | NOCount | Number of Nitrogens and Oxygens | Constitutional descriptor | 9 |
| RDKit | 3D | NPR1 | Normalized principal moments ratio 1 | Geometrical descriptor | 0.387257458301356 |
| RDKit | 3D | NPR2 | Normalized principal moments ratio 2 | Geometrical descriptor | 0.813931711700162 |
| PaDEL | 2D | nRing | Number of rings | Ring Count descriptor | 2 |
| PaDEL | 2D | nRotB | Number of rotatable bonds, excluding terminal bonds | PaDEL Rotatable Bonds Count descriptor | 12 |
| PaDEL | 2D | nRotBt | Number of rotatable bonds, including terminal bonds | PaDEL Rotatable Bonds Count descriptor | 20 |
| PaDEL | 2D | nS | Number of sulphur atoms | Atom Count descriptor | 1 |
| PaDEL | 2D | nsCH3 | Count of atom-type E-State: -CH3 | Electrotopological State Atom Type descriptor | 7 |
| PaDEL | 2D | nsOm | Count of atom-type E-State: -O- | Electrotopological State Atom Type descriptor | 1 |
| PaDEL | 2D | nssCH2 | Count of atom-type E-State: -CH2- | Electrotopological State Atom Type descriptor | 5 |
| PaDEL | 2D | nssO | Count of atom-type E-State: -O- | Electrotopological State Atom Type descriptor | 4 |
| PaDEL | 2D | nssssNp | Count of atom-type E-State: >N<+ | Electrotopological State Atom Type descriptor | 1 |
| PaDEL | 2D | nT6Ring | Number of 6-membered rings (includes counts from fused rings) | Ring Count descriptor | 2 |
| PaDEL | 2D | nTRing | Number of rings (includes counts from fused rings) | Ring Count descriptor | 2 |
| RDKit | 1D | NumAromaticCarbocycles | The number of aromatic carbocycles for a molecule | Constitutional descriptor | 2 |
| RDKit | 1D | NumAromaticRings | The number of aromatic rings for a molecule | Constitutional descriptor | 2 |
| RDKit | 1D | NumHAcceptors | Number of Hydrogen Bond Acceptors | Constitutional descriptor | 8 |
| RDKit | 1D | NumHeteroatoms | Number of Heteroatoms | Constitutional descriptor | 10 |
| RDKit | 1D | NumRotatableBonds | Number of Rotatable Bonds | Constitutional descriptor | 11 |
| RDKit | 1D | NumValenceElectrons | The number of valence electrons the molecule has | Constitutional descriptor | 196 |
| PaDEL | 2D | nwHBa | Count of E-States for weak Hydrogen Bond acceptors | Electrotopological State Atom Type descriptor | 13 |
| PaDEL | 3D | P1e | 1st component shape directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.543093408751591 |
| PaDEL | 3D | P1i | 1st component shape directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.532559772257545 |
| PaDEL | 3D | P1m | 1st component shape directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.628440632879609 |
| PaDEL | 3D | P1p | 1st component shape directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.568727078719693 |
| PaDEL | 3D | P1s | 1st component shape directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.54286406345913 |
| PaDEL | 3D | P1u | 1st component shape directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.53776902734422 |
| PaDEL | 3D | P1v | 1st component shape directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.579327346658409 |
| PaDEL | 3D | P2e | 2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 0.342795411201841 |
| PaDEL | 3D | P2i | 2nd component shape directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 0.352454647763754 |
| PaDEL | 3D | P2m | 2nd component shape directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 0.270082716073787 |
| PaDEL | 3D | P2p | 2nd component shape directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 0.326975049916132 |
| PaDEL | 3D | P2s | 2nd component shape directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 0.342382627071538 |
| PaDEL | 3D | P2u | 2nd component shape directional WHIM index / unweighted | PaDEL WHIM descriptor | 0.348859222676258 |
| PaDEL | 3D | P2v | 2nd component shape directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 0.316515353654647 |
| RDKit | 3D | PBF | Plane of Best Fit | Geometrical descriptor | 1.22307729610462 |
| RDKit | 2D | PEOE_VSA1 | MOE Charge VSA Descriptor 1 | MOE-type descriptor | 27.9832325465852 |
| RDKit | 2D | PEOE_VSA10 | MOE Charge VSA Descriptor 10 | MOE-type descriptor | 23.269765229459 |
| RDKit | 2D | PEOE_VSA11 | MOE Charge VSA Descriptor 11 | MOE-type descriptor | 11.4990236665678 |
| RDKit | 2D | PEOE_VSA12 | MOE Charge VSA Descriptor 12 | MOE-type descriptor | 5.74951183328391 |
| RDKit | 2D | PEOE_VSA14 | MOE Charge VSA Descriptor 14 | MOE-type descriptor | 5.96930528795185 |
| RDKit | 2D | PEOE_VSA3 | MOE Charge VSA Descriptor 3 | MOE-type descriptor | 13.2123341684008 |
| RDKit | 2D | PEOE_VSA6 | MOE Charge VSA Descriptor 6 | MOE-type descriptor | 17.6961856286202 |
| RDKit | 2D | PEOE_VSA7 | MOE Charge VSA Descriptor 7 | MOE-type descriptor | 51.9604170726089 |
| RDKit | 2D | PEOE_VSA9 | MOE Charge VSA Descriptor 9 | MOE-type descriptor | 51.4225968087851 |
| PaDEL | 2D | PetitjeanNumber | Petitjean number | Petitjean Number descriptor | 0.999000000999 |
| PaDEL | 2D | piPC1 | Conventional bond order ID number of order 1 | Path Count descriptor | 3.80666248977032 |
| PaDEL | 2D | piPC10 | Conventional bond order ID number of order 10 | Path Count descriptor | 4.77912349311153 |
| PaDEL | 2D | piPC2 | Conventional bond order ID number of order 2 | Path Count descriptor | 4.33073334028633 |
| PaDEL | 2D | piPC3 | Conventional bond order ID number of order 3 | Path Count descriptor | 4.7361984483945 |
| PaDEL | 2D | piPC4 | Conventional bond order ID number of order 4 | Path Count descriptor | 5.05624580534831 |
| PaDEL | 2D | piPC5 | Conventional bond order ID number of order 5 | Path Count descriptor | 5.47227067367148 |
| PaDEL | 2D | piPC6 | Conventional bond order ID number of order 6 | Path Count descriptor | 5.59842195899838 |
| PaDEL | 2D | piPC7 | Conventional bond order ID number of order 7 | Path Count descriptor | 5.53338948872752 |
| PaDEL | 2D | piPC8 | Conventional bond order ID number of order 8 | Path Count descriptor | 4.85203026391962 |
| PaDEL | 2D | piPC9 | Conventional bond order ID number of order 9 | Path Count descriptor | 4.67282883446191 |
| RDKit | 3D | PMI1 | First Principal moment of Inertia | Geometrical descriptor | 3589.3683572981 |
| RDKit | 3D | PMI2 | Second Principal moment of Inertia | Geometrical descriptor | 7544.0786700216 |
| RDKit | 3D | PMI3 | Third Principal moment of Inertia | Geometrical descriptor | 9268.68748517407 |
| PaDEL | 3D | PNSA.1 | Partial negative surface area -- sum of surface area on negative parts of molecule | CPSA descriptor | 224.472644679062 |
| PaDEL | 3D | PNSA.2 | Partial negative surface area * total negative charge on the molecule | CPSA descriptor | -674.817528870426 |
| PaDEL | 3D | PNSA.3 | Charge weighted partial negative surface area | CPSA descriptor | -34.3684513758311 |
| PaDEL | 3D | PPSA.1 | Partial positive surface area -- sum of surface area on positive parts of molecule | CPSA descriptor | 702.532766672792 |
| PaDEL | 3D | PPSA.2 | Partial positive surface area * total positive charge on the molecule | CPSA descriptor | 2111.97861652342 |
| PaDEL | 3D | PPSA.3 | Charge weighted partial positive surface area | CPSA descriptor | 39.3721506402921 |
| RDKit | 2D | qed | Quantitative estimation of drug-likeness | Topological descriptor | 0.255384501803899 |
| PaDEL | 2D | R_TpiPCTPC | Ratio of total conventional bond order (up to order 10) with total path count (up to order 10) | Path Count descriptor | 2.88512241054614 |
| RDKit | 3D | RadiusOfGyration | Radius of gyration | Geometrical descriptor | 4.63743113032063 |
| PaDEL | 3D | RDF100e | Radial distribution function - 100 / weighted by relative Sanderson electronegativities | RDF descriptor | 30.5982361572953 |
| PaDEL | 3D | RDF100i | Radial distribution function - 100 / weighted by relative first ionization potential | RDF descriptor | 39.9836628448652 |
| PaDEL | 3D | RDF100m | Radial distribution function - 100 / weighted by relative mass | RDF descriptor | 9.53117993706424 |
| PaDEL | 3D | RDF100p | Radial distribution function - 100 / weighted by relative polarizabilities | RDF descriptor | 10.7013699671804 |
| PaDEL | 3D | RDF100s | Radial distribution function - 100 / weighted by relative I-state | RDF descriptor | 30.8198757508163 |
| PaDEL | 3D | RDF100u | Radial distribution function - 100 / unweighted | RDF descriptor | 30.5100003767441 |
| PaDEL | 3D | RDF100v | Radial distribution function - 100 / weighted by relative van der Waals volumes | RDF descriptor | 9.45100738358033 |
| PaDEL | 3D | RDF105e | Radial distribution function - 105 / weighted by relative Sanderson electronegativities | RDF descriptor | 27.4110598463634 |
| PaDEL | 3D | RDF105i | Radial distribution function - 105 / weighted by relative first ionization potential | RDF descriptor | 36.8704001947653 |
| PaDEL | 3D | RDF105m | Radial distribution function - 105 / weighted by relative mass | RDF descriptor | 4.18647770147275 |
| PaDEL | 3D | RDF105p | Radial distribution function - 105 / weighted by relative polarizabilities | RDF descriptor | 8.43532275447184 |
| PaDEL | 3D | RDF105s | Radial distribution function - 105 / weighted by relative I-state | RDF descriptor | 19.7562815475015 |
| PaDEL | 3D | RDF105u | Radial distribution function - 105 / unweighted | RDF descriptor | 27.7052533156451 |
| PaDEL | 3D | RDF105v | Radial distribution function - 105 / weighted by relative van der Waals volumes | RDF descriptor | 6.43912766414604 |
| PaDEL | 3D | RDF10e | Radial distribution function - 010 / weighted by relative Sanderson electronegativities | RDF descriptor | 14.7171950226478 |
| PaDEL | 3D | RDF10i | Radial distribution function - 010 / weighted by relative first ionization potential | RDF descriptor | 18.8222201713873 |
| PaDEL | 3D | RDF10m | Radial distribution function - 010 / weighted by relative mass | RDF descriptor | 1.32545638476159 |
| PaDEL | 3D | RDF10p | Radial distribution function - 010 / weighted by relative polarizabilities | RDF descriptor | 6.22421580050816 |
| PaDEL | 3D | RDF10s | Radial distribution function - 010 / weighted by relative I-state | RDF descriptor | 8.9632046599909 |
| PaDEL | 3D | RDF10u | Radial distribution function - 010 / unweighted | RDF descriptor | 15.5858707709486 |
| PaDEL | 3D | RDF10v | Radial distribution function - 010 / weighted by relative van der Waals volumes | RDF descriptor | 4.22863294789563 |
| PaDEL | 3D | RDF110e | Radial distribution function - 110 / weighted by relative Sanderson electronegativities | RDF descriptor | 21.7208435010021 |
| PaDEL | 3D | RDF110i | Radial distribution function - 110 / weighted by relative first ionization potential | RDF descriptor | 29.1533742199153 |
| PaDEL | 3D | RDF110m | Radial distribution function - 110 / weighted by relative mass | RDF descriptor | 4.52408361360711 |
| PaDEL | 3D | RDF110p | Radial distribution function - 110 / weighted by relative polarizabilities | RDF descriptor | 8.37745728241453 |
| PaDEL | 3D | RDF110s | Radial distribution function - 110 / weighted by relative I-state | RDF descriptor | 14.1125394997178 |
| PaDEL | 3D | RDF110u | Radial distribution function - 110 / unweighted | RDF descriptor | 22.5509165551478 |
| PaDEL | 3D | RDF110v | Radial distribution function - 110 / weighted by relative van der Waals volumes | RDF descriptor | 6.28017829094608 |
| PaDEL | 3D | RDF115e | Radial distribution function - 115 / weighted by relative Sanderson electronegativities | RDF descriptor | 21.6771149186696 |
| PaDEL | 3D | RDF115i | Radial distribution function - 115 / weighted by relative first ionization potential | RDF descriptor | 29.046055926365 |
| PaDEL | 3D | RDF115m | Radial distribution function - 115 / weighted by relative mass | RDF descriptor | 5.82506508479697 |
| PaDEL | 3D | RDF115p | Radial distribution function - 115 / weighted by relative polarizabilities | RDF descriptor | 8.14833211717718 |
| PaDEL | 3D | RDF115s | Radial distribution function - 115 / weighted by relative I-state | RDF descriptor | 18.3587642358286 |
| PaDEL | 3D | RDF115u | Radial distribution function - 115 / unweighted | RDF descriptor | 22.1864757613469 |
| PaDEL | 3D | RDF115v | Radial distribution function - 115 / weighted by relative van der Waals volumes | RDF descriptor | 6.02572811766092 |
| PaDEL | 3D | RDF120e | Radial distribution function - 120 / weighted by relative Sanderson electronegativities | RDF descriptor | 10.242320850223 |
| PaDEL | 3D | RDF120i | Radial distribution function - 120 / weighted by relative first ionization potential | RDF descriptor | 14.1401558388864 |
| PaDEL | 3D | RDF120m | Radial distribution function - 120 / weighted by relative mass | RDF descriptor | 1.54793259642421 |
| PaDEL | 3D | RDF120p | Radial distribution function - 120 / weighted by relative polarizabilities | RDF descriptor | 3.95803256674521 |
| PaDEL | 3D | RDF120s | Radial distribution function - 120 / weighted by relative I-state | RDF descriptor | 5.29143819785409 |
| PaDEL | 3D | RDF120u | Radial distribution function - 120 / unweighted | RDF descriptor | 10.8831439596511 |
| PaDEL | 3D | RDF120v | Radial distribution function - 120 / weighted by relative van der Waals volumes | RDF descriptor | 2.67459516620982 |
| PaDEL | 3D | RDF125e | Radial distribution function - 125 / weighted by relative Sanderson electronegativities | RDF descriptor | 11.3497942943166 |
| PaDEL | 3D | RDF125i | Radial distribution function - 125 / weighted by relative first ionization potential | RDF descriptor | 15.8559932724663 |
| PaDEL | 3D | RDF125m | Radial distribution function - 125 / weighted by relative mass | RDF descriptor | 0.964101056205894 |
| PaDEL | 3D | RDF125p | Radial distribution function - 125 / weighted by relative polarizabilities | RDF descriptor | 3.44518924737471 |
| PaDEL | 3D | RDF125s | Radial distribution function - 125 / weighted by relative I-state | RDF descriptor | 7.59712873534353 |
| PaDEL | 3D | RDF125u | Radial distribution function - 125 / unweighted | RDF descriptor | 11.8049432699714 |
| PaDEL | 3D | RDF125v | Radial distribution function - 125 / weighted by relative van der Waals volumes | RDF descriptor | 2.230162480224 |
| PaDEL | 3D | RDF130e | Radial distribution function - 130 / weighted by relative Sanderson electronegativities | RDF descriptor | 5.68752343843847 |
| PaDEL | 3D | RDF130i | Radial distribution function - 130 / weighted by relative first ionization potential | RDF descriptor | 7.71152733053062 |
| PaDEL | 3D | RDF130m | Radial distribution function - 130 / weighted by relative mass | RDF descriptor | 0.344225659506328 |
| PaDEL | 3D | RDF130p | Radial distribution function - 130 / weighted by relative polarizabilities | RDF descriptor | 1.27311493808376 |
| PaDEL | 3D | RDF130s | Radial distribution function - 130 / weighted by relative I-state | RDF descriptor | 5.55508862888571 |
| PaDEL | 3D | RDF130u | Radial distribution function - 130 / unweighted | RDF descriptor | 5.52236860977053 |
| PaDEL | 3D | RDF130v | Radial distribution function - 130 / weighted by relative van der Waals volumes | RDF descriptor | 0.906746011173833 |
| PaDEL | 3D | RDF135e | Radial distribution function - 135 / weighted by relative Sanderson electronegativities | RDF descriptor | 0.945878792875063 |
| PaDEL | 3D | RDF135i | Radial distribution function - 135 / weighted by relative first ionization potential | RDF descriptor | 1.53878345099799 |
| PaDEL | 3D | RDF135m | Radial distribution function - 135 / weighted by relative mass | RDF descriptor | 0.009612880165969 |
| PaDEL | 3D | RDF135p | Radial distribution function - 135 / weighted by relative polarizabilities | RDF descriptor | 0.175551282762488 |
| PaDEL | 3D | RDF135s | Radial distribution function - 135 / weighted by relative I-state | RDF descriptor | 0.333799062855804 |
| PaDEL | 3D | RDF135u | Radial distribution function - 135 / unweighted | RDF descriptor | 1.05982863126282 |
| PaDEL | 3D | RDF135v | Radial distribution function - 135 / weighted by relative van der Waals volumes | RDF descriptor | 0.083248601486803 |
| PaDEL | 3D | RDF140e | Radial distribution function - 140 / weighted by relative Sanderson electronegativities | RDF descriptor | 0.239565616182298 |
| PaDEL | 3D | RDF140i | Radial distribution function - 140 / weighted by relative first ionization potential | RDF descriptor | 0.392133553581987 |
| PaDEL | 3D | RDF140m | Radial distribution function - 140 / weighted by relative mass | RDF descriptor | 0.001893730995274 |
| PaDEL | 3D | RDF140p | Radial distribution function - 140 / weighted by relative polarizabilities | RDF descriptor | 0.042865182667985 |
| PaDEL | 3D | RDF140s | Radial distribution function - 140 / weighted by relative I-state | RDF descriptor | 0.082375771213448 |
| PaDEL | 3D | RDF140u | Radial distribution function - 140 / unweighted | RDF descriptor | 0.268878178386083 |
| PaDEL | 3D | RDF140v | Radial distribution function - 140 / weighted by relative van der Waals volumes | RDF descriptor | 0.019734137045028 |
| PaDEL | 3D | RDF145e | Radial distribution function - 145 / weighted by relative Sanderson electronegativities | RDF descriptor | 6.58833313189758E-07 |
| PaDEL | 3D | RDF145i | Radial distribution function - 145 / weighted by relative first ionization potential | RDF descriptor | 1.07841288928E-06 |
| PaDEL | 3D | RDF145m | Radial distribution function - 145 / weighted by relative mass | RDF descriptor | 5.20798053489106E-09 |
| PaDEL | 3D | RDF145p | Radial distribution function - 145 / weighted by relative polarizabilities | RDF descriptor | 1.17884238847293E-07 |
| PaDEL | 3D | RDF145s | Radial distribution function - 145 / weighted by relative I-state | RDF descriptor | 2.26542953617432E-07 |
| PaDEL | 3D | RDF145u | Radial distribution function - 145 / unweighted | RDF descriptor | 7.39446269183013E-07 |
| PaDEL | 3D | RDF145v | Radial distribution function - 145 / weighted by relative van der Waals volumes | RDF descriptor | 5.42711725476633E-08 |
| PaDEL | 3D | RDF150e | Radial distribution function - 150 / weighted by relative Sanderson electronegativities | RDF descriptor | 4.40181436645023E-34 |
| PaDEL | 3D | RDF150i | Radial distribution function - 150 / weighted by relative first ionization potential | RDF descriptor | 7.20512040597217E-34 |
| PaDEL | 3D | RDF150m | Radial distribution function - 150 / weighted by relative mass | RDF descriptor | 3.47956957848515E-36 |
| PaDEL | 3D | RDF150p | Radial distribution function - 150 / weighted by relative polarizabilities | RDF descriptor | 7.87611260310706E-35 |
| PaDEL | 3D | RDF150s | Radial distribution function - 150 / weighted by relative I-state | RDF descriptor | 1.5135847078274E-34 |
| PaDEL | 3D | RDF150u | Radial distribution function - 150 / unweighted | RDF descriptor | 4.94040775678009E-34 |
| PaDEL | 3D | RDF150v | Radial distribution function - 150 / weighted by relative van der Waals volumes | RDF descriptor | 3.62597977700617E-35 |
| PaDEL | 3D | RDF155e | Radial distribution function - 155 / weighted by relative Sanderson electronegativities | RDF descriptor | 5.6723602005311E-83 |
| PaDEL | 3D | RDF155i | Radial distribution function - 155 / weighted by relative first ionization potential | RDF descriptor | 9.28481640261218E-83 |
| PaDEL | 3D | RDF155m | Radial distribution function - 155 / weighted by relative mass | RDF descriptor | 4.48391739152208E-85 |
| PaDEL | 3D | RDF155p | Radial distribution function - 155 / weighted by relative polarizabilities | RDF descriptor | 1.01494847227722E-83 |
| PaDEL | 3D | RDF155s | Radial distribution function - 155 / weighted by relative I-state | RDF descriptor | 1.95046790756339E-83 |
| PaDEL | 3D | RDF155u | Radial distribution function - 155 / unweighted | RDF descriptor | 6.36641393774945E-83 |
| PaDEL | 3D | RDF155v | Radial distribution function - 155 / weighted by relative van der Waals volumes | RDF descriptor | 4.67258763381406E-84 |
| PaDEL | 3D | RDF15e | Radial distribution function - 015 / weighted by relative Sanderson electronegativities | RDF descriptor | 20.9858468255575 |
| PaDEL | 3D | RDF15i | Radial distribution function - 015 / weighted by relative first ionization potential | RDF descriptor | 20.1731396742577 |
| PaDEL | 3D | RDF15m | Radial distribution function - 015 / weighted by relative mass | RDF descriptor | 26.3608342528583 |
| PaDEL | 3D | RDF15p | Radial distribution function - 015 / weighted by relative polarizabilities | RDF descriptor | 15.5201098066755 |
| PaDEL | 3D | RDF15s | Radial distribution function - 015 / weighted by relative I-state | RDF descriptor | 19.0867574305884 |
| PaDEL | 3D | RDF15u | Radial distribution function - 015 / unweighted | RDF descriptor | 18.4540654988515 |
| PaDEL | 3D | RDF15v | Radial distribution function - 015 / weighted by relative van der Waals volumes | RDF descriptor | 16.5284203731175 |
| PaDEL | 3D | RDF20e | Radial distribution function - 020 / weighted by relative Sanderson electronegativities | RDF descriptor | 13.0589016729761 |
| PaDEL | 3D | RDF20i | Radial distribution function - 020 / weighted by relative first ionization potential | RDF descriptor | 16.258835642876 |
| PaDEL | 3D | RDF20m | Radial distribution function - 020 / weighted by relative mass | RDF descriptor | 1.15486980957231 |
| PaDEL | 3D | RDF20p | Radial distribution function - 020 / weighted by relative polarizabilities | RDF descriptor | 2.83361018241092 |
| PaDEL | 3D | RDF20s | Radial distribution function - 020 / weighted by relative I-state | RDF descriptor | 9.39790819406586 |
| PaDEL | 3D | RDF20u | Radial distribution function - 020 / unweighted | RDF descriptor | 11.5543766779164 |
| PaDEL | 3D | RDF20v | Radial distribution function - 020 / weighted by relative van der Waals volumes | RDF descriptor | 2.32464734266811 |
| PaDEL | 3D | RDF25e | Radial distribution function - 025 / weighted by relative Sanderson electronegativities | RDF descriptor | 53.776015707298 |
| PaDEL | 3D | RDF25i | Radial distribution function - 025 / weighted by relative first ionization potential | RDF descriptor | 62.9927399675278 |
| PaDEL | 3D | RDF25m | Radial distribution function - 025 / weighted by relative mass | RDF descriptor | 32.1208810092631 |
| PaDEL | 3D | RDF25p | Radial distribution function - 025 / weighted by relative polarizabilities | RDF descriptor | 25.9425530391862 |
| PaDEL | 3D | RDF25s | Radial distribution function - 025 / weighted by relative I-state | RDF descriptor | 84.7007723217973 |
| PaDEL | 3D | RDF25u | Radial distribution function - 025 / unweighted | RDF descriptor | 50.2890470837317 |
| PaDEL | 3D | RDF25v | Radial distribution function - 025 / weighted by relative van der Waals volumes | RDF descriptor | 26.4772158377034 |
| PaDEL | 3D | RDF30e | Radial distribution function - 030 / weighted by relative Sanderson electronegativities | RDF descriptor | 37.3974617184454 |
| PaDEL | 3D | RDF30i | Radial distribution function - 030 / weighted by relative first ionization potential | RDF descriptor | 48.1589424708442 |
| PaDEL | 3D | RDF30m | Radial distribution function - 030 / weighted by relative mass | RDF descriptor | 11.9267897723787 |
| PaDEL | 3D | RDF30p | Radial distribution function - 030 / weighted by relative polarizabilities | RDF descriptor | 14.7243603874257 |
| PaDEL | 3D | RDF30s | Radial distribution function - 030 / weighted by relative I-state | RDF descriptor | 30.1341001510961 |
| PaDEL | 3D | RDF30u | Radial distribution function - 030 / unweighted | RDF descriptor | 36.8109676497185 |
| PaDEL | 3D | RDF30v | Radial distribution function - 030 / weighted by relative van der Waals volumes | RDF descriptor | 12.7177496847293 |
| PaDEL | 3D | RDF35e | Radial distribution function - 035 / weighted by relative Sanderson electronegativities | RDF descriptor | 37.8374067782611 |
| PaDEL | 3D | RDF35i | Radial distribution function - 035 / weighted by relative first ionization potential | RDF descriptor | 46.2120275483654 |
| PaDEL | 3D | RDF35m | Radial distribution function - 035 / weighted by relative mass | RDF descriptor | 10.5873319830423 |
| PaDEL | 3D | RDF35p | Radial distribution function - 035 / weighted by relative polarizabilities | RDF descriptor | 14.8367656921456 |
| PaDEL | 3D | RDF35s | Radial distribution function - 035 / weighted by relative I-state | RDF descriptor | 34.8995399946793 |
| PaDEL | 3D | RDF35u | Radial distribution function - 035 / unweighted | RDF descriptor | 36.5770971097934 |
| PaDEL | 3D | RDF35v | Radial distribution function - 035 / weighted by relative van der Waals volumes | RDF descriptor | 12.7632759479964 |
| PaDEL | 3D | RDF40e | Radial distribution function - 040 / weighted by relative Sanderson electronegativities | RDF descriptor | 49.1890082474176 |
| PaDEL | 3D | RDF40i | Radial distribution function - 040 / weighted by relative first ionization potential | RDF descriptor | 61.939515268305 |
| PaDEL | 3D | RDF40m | Radial distribution function - 040 / weighted by relative mass | RDF descriptor | 14.6636166215071 |
| PaDEL | 3D | RDF40p | Radial distribution function - 040 / weighted by relative polarizabilities | RDF descriptor | 22.2633500941697 |
| PaDEL | 3D | RDF40s | Radial distribution function - 040 / weighted by relative I-state | RDF descriptor | 37.0771250536592 |
| PaDEL | 3D | RDF40u | Radial distribution function - 040 / unweighted | RDF descriptor | 50.0040563662414 |
| PaDEL | 3D | RDF40v | Radial distribution function - 040 / weighted by relative van der Waals volumes | RDF descriptor | 17.6940745385528 |
| PaDEL | 3D | RDF45e | Radial distribution function - 045 / weighted by relative Sanderson electronegativities | RDF descriptor | 43.5698061170118 |
| PaDEL | 3D | RDF45i | Radial distribution function - 045 / weighted by relative first ionization potential | RDF descriptor | 54.0082927054146 |
| PaDEL | 3D | RDF45m | Radial distribution function - 045 / weighted by relative mass | RDF descriptor | 14.7767736310792 |
| PaDEL | 3D | RDF45p | Radial distribution function - 045 / weighted by relative polarizabilities | RDF descriptor | 16.0068789725346 |
| PaDEL | 3D | RDF45s | Radial distribution function - 045 / weighted by relative I-state | RDF descriptor | 50.6342038443469 |
| PaDEL | 3D | RDF45u | Radial distribution function - 045 / unweighted | RDF descriptor | 41.6951297911307 |
| PaDEL | 3D | RDF45v | Radial distribution function - 045 / weighted by relative van der Waals volumes | RDF descriptor | 14.0134509895079 |
| PaDEL | 3D | RDF50e | Radial distribution function - 050 / weighted by relative Sanderson electronegativities | RDF descriptor | 48.3802561949224 |
| PaDEL | 3D | RDF50i | Radial distribution function - 050 / weighted by relative first ionization potential | RDF descriptor | 59.1441772369017 |
| PaDEL | 3D | RDF50m | Radial distribution function - 050 / weighted by relative mass | RDF descriptor | 17.7592971743139 |
| PaDEL | 3D | RDF50p | Radial distribution function - 050 / weighted by relative polarizabilities | RDF descriptor | 16.9803395186667 |
| PaDEL | 3D | RDF50s | Radial distribution function - 050 / weighted by relative I-state | RDF descriptor | 56.9188595946411 |
| PaDEL | 3D | RDF50u | Radial distribution function - 050 / unweighted | RDF descriptor | 45.1919027452891 |
| PaDEL | 3D | RDF50v | Radial distribution function - 050 / weighted by relative van der Waals volumes | RDF descriptor | 15.6360431763797 |
| PaDEL | 3D | RDF55e | Radial distribution function - 055 / weighted by relative Sanderson electronegativities | RDF descriptor | 40.1234533194732 |
| PaDEL | 3D | RDF55i | Radial distribution function - 055 / weighted by relative first ionization potential | RDF descriptor | 50.914840726544 |
| PaDEL | 3D | RDF55m | Radial distribution function - 055 / weighted by relative mass | RDF descriptor | 9.84637426213757 |
| PaDEL | 3D | RDF55p | Radial distribution function - 055 / weighted by relative polarizabilities | RDF descriptor | 15.2497777731797 |
| PaDEL | 3D | RDF55s | Radial distribution function - 055 / weighted by relative I-state | RDF descriptor | 30.6289980151067 |
| PaDEL | 3D | RDF55u | Radial distribution function - 055 / unweighted | RDF descriptor | 39.7389112118781 |
| PaDEL | 3D | RDF55v | Radial distribution function - 055 / weighted by relative van der Waals volumes | RDF descriptor | 12.7052185348741 |
| PaDEL | 3D | RDF60e | Radial distribution function - 060 / weighted by relative Sanderson electronegativities | RDF descriptor | 54.0587707245054 |
| PaDEL | 3D | RDF60i | Radial distribution function - 060 / weighted by relative first ionization potential | RDF descriptor | 65.0071445484753 |
| PaDEL | 3D | RDF60m | Radial distribution function - 060 / weighted by relative mass | RDF descriptor | 20.5208068014208 |
| PaDEL | 3D | RDF60p | Radial distribution function - 060 / weighted by relative polarizabilities | RDF descriptor | 23.8414665373372 |
| PaDEL | 3D | RDF60s | Radial distribution function - 060 / weighted by relative I-state | RDF descriptor | 53.6578709239395 |
| PaDEL | 3D | RDF60u | Radial distribution function - 060 / unweighted | RDF descriptor | 52.2668460211431 |
| PaDEL | 3D | RDF60v | Radial distribution function - 060 / weighted by relative van der Waals volumes | RDF descriptor | 20.8296359870181 |
| PaDEL | 3D | RDF65e | Radial distribution function - 065 / weighted by relative Sanderson electronegativities | RDF descriptor | 76.004708481962 |
| PaDEL | 3D | RDF65i | Radial distribution function - 065 / weighted by relative first ionization potential | RDF descriptor | 91.0096976623743 |
| PaDEL | 3D | RDF65m | Radial distribution function - 065 / weighted by relative mass | RDF descriptor | 32.8889009230821 |
| PaDEL | 3D | RDF65p | Radial distribution function - 065 / weighted by relative polarizabilities | RDF descriptor | 31.0595803016634 |
| PaDEL | 3D | RDF65s | Radial distribution function - 065 / weighted by relative I-state | RDF descriptor | 78.9838939196518 |
| PaDEL | 3D | RDF65u | Radial distribution function - 065 / unweighted | RDF descriptor | 71.6390827957247 |
| PaDEL | 3D | RDF65v | Radial distribution function - 065 / weighted by relative van der Waals volumes | RDF descriptor | 28.1617895266179 |
| PaDEL | 3D | RDF70e | Radial distribution function - 070 / weighted by relative Sanderson electronegativities | RDF descriptor | 61.6157565388011 |
| PaDEL | 3D | RDF70i | Radial distribution function - 070 / weighted by relative first ionization potential | RDF descriptor | 72.6679986288896 |
| PaDEL | 3D | RDF70m | Radial distribution function - 070 / weighted by relative mass | RDF descriptor | 25.8080818104883 |
| PaDEL | 3D | RDF70p | Radial distribution function - 070 / weighted by relative polarizabilities | RDF descriptor | 24.9274825199967 |
| PaDEL | 3D | RDF70s | Radial distribution function - 070 / weighted by relative I-state | RDF descriptor | 68.3898078810237 |
| PaDEL | 3D | RDF70u | Radial distribution function - 070 / unweighted | RDF descriptor | 56.6204870479425 |
| PaDEL | 3D | RDF70v | Radial distribution function - 070 / weighted by relative van der Waals volumes | RDF descriptor | 23.2485913529549 |
| PaDEL | 3D | RDF75e | Radial distribution function - 075 / weighted by relative Sanderson electronegativities | RDF descriptor | 57.3801439389832 |
| PaDEL | 3D | RDF75i | Radial distribution function - 075 / weighted by relative first ionization potential | RDF descriptor | 73.7056672103728 |
| PaDEL | 3D | RDF75m | Radial distribution function - 075 / weighted by relative mass | RDF descriptor | 19.8007039888724 |
| PaDEL | 3D | RDF75p | Radial distribution function - 075 / weighted by relative polarizabilities | RDF descriptor | 24.9683682826617 |
| PaDEL | 3D | RDF75s | Radial distribution function - 075 / weighted by relative I-state | RDF descriptor | 43.476841020377 |
| PaDEL | 3D | RDF75u | Radial distribution function - 075 / unweighted | RDF descriptor | 57.4842123991117 |
| PaDEL | 3D | RDF75v | Radial distribution function - 075 / weighted by relative van der Waals volumes | RDF descriptor | 21.048729535299 |
| PaDEL | 3D | RDF80e | Radial distribution function - 080 / weighted by relative Sanderson electronegativities | RDF descriptor | 56.0770645461247 |
| PaDEL | 3D | RDF80i | Radial distribution function - 080 / weighted by relative first ionization potential | RDF descriptor | 68.4834601810062 |
| PaDEL | 3D | RDF80m | Radial distribution function - 080 / weighted by relative mass | RDF descriptor | 21.6318482230203 |
| PaDEL | 3D | RDF80p | Radial distribution function - 080 / weighted by relative polarizabilities | RDF descriptor | 23.4245362748881 |
| PaDEL | 3D | RDF80s | Radial distribution function - 080 / weighted by relative I-state | RDF descriptor | 52.3703584779209 |
| PaDEL | 3D | RDF80u | Radial distribution function - 080 / unweighted | RDF descriptor | 54.0094359684473 |
| PaDEL | 3D | RDF80v | Radial distribution function - 080 / weighted by relative van der Waals volumes | RDF descriptor | 21.002968907427 |
| PaDEL | 3D | RDF85e | Radial distribution function - 085 / weighted by relative Sanderson electronegativities | RDF descriptor | 52.9994664092579 |
| PaDEL | 3D | RDF85i | Radial distribution function - 085 / weighted by relative first ionization potential | RDF descriptor | 66.2898769654462 |
| PaDEL | 3D | RDF85m | Radial distribution function - 085 / weighted by relative mass | RDF descriptor | 17.232217290075 |
| PaDEL | 3D | RDF85p | Radial distribution function - 085 / weighted by relative polarizabilities | RDF descriptor | 23.7381949167158 |
| PaDEL | 3D | RDF85s | Radial distribution function - 085 / weighted by relative I-state | RDF descriptor | 46.7421999250403 |
| PaDEL | 3D | RDF85u | Radial distribution function - 085 / unweighted | RDF descriptor | 52.9958077207667 |
| PaDEL | 3D | RDF85v | Radial distribution function - 085 / weighted by relative van der Waals volumes | RDF descriptor | 20.0731128777104 |
| PaDEL | 3D | RDF90e | Radial distribution function - 090 / weighted by relative Sanderson electronegativities | RDF descriptor | 53.6226084269648 |
| PaDEL | 3D | RDF90i | Radial distribution function - 090 / weighted by relative first ionization potential | RDF descriptor | 71.0873616108208 |
| PaDEL | 3D | RDF90m | Radial distribution function - 090 / weighted by relative mass | RDF descriptor | 11.9057036385758 |
| PaDEL | 3D | RDF90p | Radial distribution function - 090 / weighted by relative polarizabilities | RDF descriptor | 19.3859590314257 |
| PaDEL | 3D | RDF90s | Radial distribution function - 090 / weighted by relative I-state | RDF descriptor | 39.4705036535882 |
| PaDEL | 3D | RDF90u | Radial distribution function - 090 / unweighted | RDF descriptor | 54.093248254359 |
| PaDEL | 3D | RDF90v | Radial distribution function - 090 / weighted by relative van der Waals volumes | RDF descriptor | 14.6041682089928 |
| PaDEL | 3D | RDF95e | Radial distribution function - 095 / weighted by relative Sanderson electronegativities | RDF descriptor | 34.6882369649213 |
| PaDEL | 3D | RDF95i | Radial distribution function - 095 / weighted by relative first ionization potential | RDF descriptor | 43.2914133617572 |
| PaDEL | 3D | RDF95m | Radial distribution function - 095 / weighted by relative mass | RDF descriptor | 11.7140049456961 |
| PaDEL | 3D | RDF95p | Radial distribution function - 095 / weighted by relative polarizabilities | RDF descriptor | 15.706380973624 |
| PaDEL | 3D | RDF95s | Radial distribution function - 095 / weighted by relative I-state | RDF descriptor | 28.0667982440734 |
| PaDEL | 3D | RDF95u | Radial distribution function - 095 / unweighted | RDF descriptor | 34.5718651660192 |
| PaDEL | 3D | RDF95v | Radial distribution function - 095 / weighted by relative van der Waals volumes | RDF descriptor | 12.803624322353 |
| PaDEL | 3D | RHSA | THSA / total molecular surface area | CPSA descriptor | 0.914654692073992 |
| RDKit | 1D | RingCount | The number of rings for a molecule | Constitutional descriptor | 2 |
| PaDEL | 3D | RNCG | Relative negative charge -- most negative charge / total negative charge | CPSA descriptor | 0.11505276757023 |
| PaDEL | 3D | RNCS | Relative negative charge surface area -- most negative surface area * RNCG | CPSA descriptor | 0.452166963007111 |
| PaDEL | 2D | RotBFrac | Fraction of rotatable bonds, excluding terminal bonds | PaDEL Rotatable Bonds Count descriptor | 0.342857142857143 |
| PaDEL | 2D | RotBtFrac | Fraction of rotatable bonds, including terminal bonds | PaDEL Rotatable Bonds Count descriptor | 0.571428571428571 |
| PaDEL | 3D | RPCG | Relative positive charge -- most positive charge / total positive charge | CPSA descriptor | 0.124801528714508 |
| PaDEL | 3D | RPCS | Relative positive charge surface area -- most positive surface area * RPCG | CPSA descriptor | 0.225835525881374 |
| PaDEL | 3D | RPSA | TPSA / total molecular surface area | CPSA descriptor | 0.085345307926009 |
| PaDEL | 2D | Sare | Sum of atomic Allred-Rochow electronegativities (scaled on carbon atom) | Constitutional descriptor | 70.964 |
| Pybel | 1D | sbonds | Number of single bonds | Constitutional descriptor | 57 |
| PaDEL | 2D | SC.3 | Simple cluster, order 3 | ChiCluster descriptor | 3.37792991074668 |
| PaDEL | 2D | SC.4 | Simple cluster, order 4 | ChiCluster descriptor | 0.413675134594813 |
| PaDEL | 2D | SC.5 | Simple cluster, order 5 | ChiCluster descriptor | 0.686946595577932 |
| PaDEL | 2D | SC.6 | Simple cluster, order 6 | ChiCluster descriptor | 0.144337567297406 |
| PaDEL | 2D | SCH.6 | Simple chain, order 6 | ChiChain descriptor | 0.138888888888889 |
| PaDEL | 2D | SCH.7 | Simple chain, order 7 | ChiChain descriptor | 0.274926145152737 |
| PaDEL | 2D | SddssS | Sum of atom-type E-State: >S== | Electrotopological State Atom Type descriptor | -5.70069441312803 |
| PaDEL | 2D | SdO | Sum of atom-type E-State: =O | Electrotopological State Atom Type descriptor | 33.4238726455063 |
| PaDEL | 2D | SdsCH | Sum of atom-type E-State: =CH- | Electrotopological State Atom Type descriptor | 9.19327599568858 |
| PaDEL | 2D | SdssC | Sum of atom-type E-State: =C< | Electrotopological State Atom Type descriptor | 2.23448664543218 |
| PaDEL | 2D | SHBa | Sum of E-States for (strong) hydrogen bond acceptors | Electrotopological State Atom Type descriptor | 54.6660389820778 |
| PaDEL | 2D | SHCsats | Sum of atom-type H E-State: H on C sp3 bonded to saturated C | Electrotopological State Atom Type descriptor | 3.33241053608736 |
| PaDEL | 2D | SHCsatu | Sum of atom-type H E-State: H on C sp3 bonded to unsaturated C | Electrotopological State Atom Type descriptor | 0.425548097079993 |
| PaDEL | 2D | SHdsCH | Sum of atom-type H E-State: =CH- | Electrotopological State Atom Type descriptor | 3.41097092998559 |
| PaDEL | 2D | SHother | Sum of atom-type H E-State: H on aaCH, dCH2 or dsCH | Electrotopological State Atom Type descriptor | 3.41097092998559 |
| PaDEL | 2D | Si | Sum of first first ionization potentials (scaled on carbon atom) | Constitutional descriptor | 549.993054491018 |
| PaDEL | 2D | SIC0 | Structural information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 0.250742334805007 |
| PaDEL | 2D | SIC1 | Structural information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 0.511824837402485 |
| PaDEL | 2D | SIC2 | Structural information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 0.702087900154178 |
| PaDEL | 2D | SIC3 | Structural information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 0.757812707488808 |
| PaDEL | 2D | SIC4 | Structural information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 0.777520509402745 |
| PaDEL | 2D | SIC5 | Structural information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 0.787120532691101 |
| RDKit | 2D | SlogP_VSA1 | MOE logP VSA Descriptor 1 | MOE-type descriptor | 14.2105888614001 |
| RDKit | 2D | SlogP_VSA11 | MOE logP VSA Descriptor 11 | MOE-type descriptor | 17.2485354998517 |
| RDKit | 2D | SlogP_VSA2 | MOE logP VSA Descriptor 2 | MOE-type descriptor | 77.5381832156616 |
| RDKit | 2D | SlogP_VSA3 | MOE logP VSA Descriptor 3 | MOE-type descriptor | 14.8549898128336 |
| RDKit | 2D | SlogP_VSA4 | MOE logP VSA Descriptor 4 | MOE-type descriptor | 6.92373719969062 |
| RDKit | 2D | SlogP_VSA5 | MOE logP VSA Descriptor 5 | MOE-type descriptor | 36.6926517665377 |
| RDKit | 2D | SlogP_VSA6 | MOE logP VSA Descriptor 6 | MOE-type descriptor | 41.2936858862874 |
| PaDEL | 2D | SM1_Dze | Spectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 2.19957749902345 |
| PaDEL | 2D | SM1_Dzi | Spectral moment of order 1 from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 1.52342257721439 |
| PaDEL | 2D | SM1_Dzm | Spectral moment of order 1 from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 2.76198351370448 |
| PaDEL | 2D | SM1_Dzp | Spectral moment of order 1 from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | -8.75239800186046 |
| PaDEL | 2D | SM1_Dzs | Spectral moment of order 1 from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | -0.230000000000118 |
| PaDEL | 2D | SM1_Dzv | Spectral moment of order 1 from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | -3.35370157753582 |
| PaDEL | 2D | SM1_DzZ | Spectral moment of order 1 from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 2.76785714285722 |
| RDKit | 2D | SMR_VSA1 | MOE MR VSA Descriptor 1 | MOE-type descriptor | 41.1955667149859 |
| RDKit | 2D | SMR_VSA10 | MOE MR VSA Descriptor 10 | MOE-type descriptor | 16.0874321469854 |
| RDKit | 2D | SMR_VSA5 | MOE MR VSA Descriptor 5 | MOE-type descriptor | 32.5904322742803 |
| RDKit | 2D | SMR_VSA6 | MOE MR VSA Descriptor 6 | MOE-type descriptor | 54.1153002119958 |
| RDKit | 2D | SMR_VSA7 | MOE MR VSA Descriptor 7 | MOE-type descriptor | 47.5251053941637 |
| RDKit | 2D | SMR_VSA9 | MOE MR VSA Descriptor 9 | MOE-type descriptor | 17.2485354998517 |
| PaDEL | 2D | Sp | Sum of atomic polarizabilities (scaled on carbon atom) | Constitutional descriptor | 46.0103838323354 |
| PaDEL | 2D | SP.0 | Simple path, order 0 | PaDEL ChiPath descriptor | 26.6480536021256 |
| PaDEL | 2D | SP.1 | Simple path, order 1 | PaDEL ChiPath descriptor | 16.4992094080328 |
| PaDEL | 2D | SP.2 | Simple path, order 2 | PaDEL ChiPath descriptor | 14.3932366327666 |
| PaDEL | 2D | SP.3 | Simple path, order 3 | PaDEL ChiPath descriptor | 11.6040655232501 |
| PaDEL | 2D | SP.4 | Simple path, order 4 | PaDEL ChiPath descriptor | 8.11973666495358 |
| PaDEL | 2D | SP.5 | Simple path, order 5 | PaDEL ChiPath descriptor | 5.42952115817325 |
| PaDEL | 2D | SP.6 | Simple path, order 6 | PaDEL ChiPath descriptor | 3.69172782908755 |
| PaDEL | 2D | SP.7 | Simple path, order 7 | PaDEL ChiPath descriptor | 1.99746735167203 |
| PaDEL | 2D | SpAbs_Dze | Graph energy from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 247.537432099171 |
| PaDEL | 2D | SpAbs_Dzi | Graph energy from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 253.595160442731 |
| PaDEL | 2D | SpAbs_Dzm | Graph energy from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 239.225580056673 |
| PaDEL | 2D | SpAbs_Dzp | Graph energy from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 399.869705326649 |
| PaDEL | 2D | SpAbs_Dzs | Graph energy from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 335.60463764144 |
| PaDEL | 2D | SpAbs_Dzv | Graph energy from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 330.50105467548 |
| PaDEL | 2D | SpAbs_DzZ | Graph energy from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 239.147090120425 |
| PaDEL | 2D | SpAD_D | Spectral absolute deviation from topological distance matrix | Topological Distance Matrix descriptor | 32496153735.6841 |
| PaDEL | 2D | SpAD_Dt | Spectral absolute deviation from detour matrix | Detour Matrix descriptor | 408.677641524107 |
| PaDEL | 2D | SpAD_Dze | Spectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 249.108558884188 |
| PaDEL | 2D | SpAD_Dzi | Spectral absolute deviation from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 254.683319426455 |
| PaDEL | 2D | SpAD_Dzm | Spectral absolute deviation from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 241.04059779425 |
| PaDEL | 2D | SpAD_Dzp | Spectral absolute deviation from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 393.798527702487 |
| PaDEL | 2D | SpAD_Dzs | Spectral absolute deviation from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 335.455284443375 |
| PaDEL | 2D | SpAD_Dzv | Spectral absolute deviation from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 327.913913458524 |
| PaDEL | 2D | SpAD_DzZ | Spectral absolute deviation from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 240.965967671446 |
| PaDEL | 2D | SPC.4 | Simple path cluster, order 4 | ChiPathCluster descriptor | 6.68800686937994 |
| PaDEL | 2D | SPC.5 | Simple path cluster, order 5 | ChiPathCluster descriptor | 8.84002341458697 |
| PaDEL | 2D | SPC.6 | Simple path cluster, order 6 | ChiPathCluster descriptor | 8.45729330917789 |
| PaDEL | 2D | SpDiam_D | Spectral diameter from topological distance matrix | Topological Distance Matrix descriptor | 32496153586.0477 |
| PaDEL | 2D | SpDiam_Dt | Spectral diameter from detour matrix | Detour Matrix descriptor | 231.646180641072 |
| PaDEL | 2D | SpDiam_Dze | Spectral diameter from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 157.581729375144 |
| PaDEL | 2D | SpDiam_Dzi | Spectral diameter from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 159.51041069858 |
| PaDEL | 2D | SpDiam_Dzm | Spectral diameter from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 157.459311174577 |
| PaDEL | 2D | SpDiam_Dzp | Spectral diameter from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 264.082582361679 |
| PaDEL | 2D | SpDiam_Dzs | Spectral diameter from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 180.658013168197 |
| PaDEL | 2D | SpDiam_Dzv | Spectral diameter from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 213.761008003585 |
| PaDEL | 2D | SpDiam_DzZ | Spectral diameter from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 157.401565697304 |
| PaDEL | 2D | Spe | Sum of atomic Pauling electronegativities (scaled on carbon atom) | Constitutional descriptor | 69.9176470588234 |
| RDKit | 3D | SpherocityIndex | Molecular spherocity Index | Geometrical descriptor | 0.281514136829157 |
| PaDEL | 2D | SpMAD_D | Spectral mean absolute deviation from topological distance matrix | Topological Distance Matrix descriptor | 928461535.305259 |
| PaDEL | 2D | SpMAD_Dt | Spectral mean absolute deviation from detour matrix | Detour Matrix descriptor | 11.6765040435459 |
| PaDEL | 2D | SpMAD_Dze | Spectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 7.11738739669108 |
| PaDEL | 2D | SpMAD_Dzi | Spectral mean absolute deviation from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 7.2766662693273 |
| PaDEL | 2D | SpMAD_Dzm | Spectral mean absolute deviation from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 6.88687422269287 |
| PaDEL | 2D | SpMAD_Dzp | Spectral mean absolute deviation from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 11.2513865057853 |
| PaDEL | 2D | SpMAD_Dzs | Spectral mean absolute deviation from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 9.58443669838214 |
| PaDEL | 2D | SpMAD_Dzv | Spectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 9.36896895595783 |
| PaDEL | 2D | SpMAD_DzZ | Spectral mean absolute deviation from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 6.88474193346987 |
| PaDEL | 2D | SpMax_D | Leading eigenvalue from topological distance matrix | Topological Distance Matrix descriptor | 16248076867.842 |
| PaDEL | 2D | SpMax_Dt | Leading eigenvalue from detour matrix | Detour Matrix descriptor | 160.538145543356 |
| PaDEL | 2D | SpMax_Dze | Leading eigenvalue from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 103.531191296859 |
| PaDEL | 2D | SpMax_Dzi | Leading eigenvalue from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 104.739650864281 |
| PaDEL | 2D | SpMax_Dzm | Leading eigenvalue from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 103.447766205508 |
| PaDEL | 2D | SpMax_Dzp | Leading eigenvalue from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 174.669466375715 |
| PaDEL | 2D | SpMax_Dzs | Leading eigenvalue from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 117.473890656917 |
| PaDEL | 2D | SpMax_Dzv | Leading eigenvalue from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 141.202490692277 |
| PaDEL | 2D | SpMax_DzZ | Leading eigenvalue from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 103.408972709822 |
| PaDEL | 2D | SpMax1_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 4.0068286915996 |
| PaDEL | 2D | SpMax1_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 3.95885279976448 |
| PaDEL | 2D | SpMax1_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass | Burden Modified Eigen values descriptor | 4.73647711097683 |
| PaDEL | 2D | SpMax1_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 4.04040343301256 |
| PaDEL | 2D | SpMax1_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state | Burden Modified Eigen values descriptor | 5.12323242435904 |
| 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 | 3.9086921912736 |
| PaDEL | 2D | SpMax2_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 3.8924736633402 |
| PaDEL | 2D | SpMax2_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 3.89765518615861 |
| PaDEL | 2D | SpMax2_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass | Burden Modified Eigen values descriptor | 3.86688601899891 |
| PaDEL | 2D | SpMax2_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 3.79200057183121 |
| PaDEL | 2D | SpMax2_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state | Burden Modified Eigen values descriptor | 4.65569461003985 |
| 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 | 3.80630486284505 |
| PaDEL | 2D | SpMax3_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 3.79818108601276 |
| PaDEL | 2D | SpMax3_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 3.86293684116221 |
| PaDEL | 2D | SpMax3_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass | Burden Modified Eigen values descriptor | 3.69450396730164 |
| PaDEL | 2D | SpMax3_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 3.5962266776681 |
| PaDEL | 2D | SpMax3_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state | Burden Modified Eigen values descriptor | 3.88845474464959 |
| 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 | 3.60354477942538 |
| PaDEL | 2D | SpMax4_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 3.59858759271496 |
| PaDEL | 2D | SpMax4_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 3.56221926967105 |
| PaDEL | 2D | SpMax4_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass | Burden Modified Eigen values descriptor | 3.65078398831646 |
| PaDEL | 2D | SpMax4_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 3.55251874195643 |
| PaDEL | 2D | SpMax4_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state | Burden Modified Eigen values descriptor | 3.87453874538746 |
| 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 | 3.46033195401154 |
| PaDEL | 2D | SpMax5_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 3.41716110404454 |
| PaDEL | 2D | SpMax5_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 3.41309725954998 |
| PaDEL | 2D | SpMax5_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass | Burden Modified Eigen values descriptor | 3.36948825129832 |
| PaDEL | 2D | SpMax5_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 3.15420459484697 |
| PaDEL | 2D | SpMax5_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state | Burden Modified Eigen values descriptor | 3.87453874538745 |
| 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 | 3.19628978739613 |
| PaDEL | 2D | SpMax6_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 3.21704607199076 |
| PaDEL | 2D | SpMax6_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 3.25221751792058 |
| PaDEL | 2D | SpMax6_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass | Burden Modified Eigen values descriptor | 3.09601375049592 |
| PaDEL | 2D | SpMax6_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 2.9852679791261 |
| PaDEL | 2D | SpMax6_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state | Burden Modified Eigen values descriptor | 3.78105813131302 |
| 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 | 2.96289681652542 |
| PaDEL | 2D | SpMax7_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 3.15559840770286 |
| PaDEL | 2D | SpMax7_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 3.25221751792058 |
| PaDEL | 2D | SpMax7_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass | Burden Modified Eigen values descriptor | 2.96575712226754 |
| PaDEL | 2D | SpMax7_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 2.9852679791261 |
| PaDEL | 2D | SpMax7_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state | Burden Modified Eigen values descriptor | 3.59900259783492 |
| 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 | 2.95030895125147 |
| PaDEL | 2D | SpMax8_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 3.15559840770286 |
| PaDEL | 2D | SpMax8_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 3.2497351307176 |
| PaDEL | 2D | SpMax8_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass | Burden Modified Eigen values descriptor | 2.90256407757771 |
| PaDEL | 2D | SpMax8_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 2.94572733169947 |
| PaDEL | 2D | SpMax8_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state | Burden Modified Eigen values descriptor | 3.38341184656015 |
| 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 | 2.95030895125147 |
| PaDEL | 2D | SpMin1_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 1.8955541597797 |
| PaDEL | 2D | SpMin1_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 1.91508751473686 |
| PaDEL | 2D | SpMin1_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass | Burden Modified Eigen values descriptor | 1.94507509128038 |
| PaDEL | 2D | SpMin1_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 1.97721284916489 |
| PaDEL | 2D | SpMin1_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state | Burden Modified Eigen values descriptor | 1.95465829209091 |
| 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 | 1.98824933097485 |
| PaDEL | 2D | SpMin2_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 1.82985455992251 |
| PaDEL | 2D | SpMin2_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 1.82855078569529 |
| PaDEL | 2D | SpMin2_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass | Burden Modified Eigen values descriptor | 1.92729908597738 |
| PaDEL | 2D | SpMin2_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 1.93747217704739 |
| PaDEL | 2D | SpMin2_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state | Burden Modified Eigen values descriptor | 1.91216779328087 |
| 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 | 1.97590470240065 |
| PaDEL | 2D | SpMin3_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 1.73832145532551 |
| PaDEL | 2D | SpMin3_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 1.66808679715824 |
| PaDEL | 2D | SpMin3_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass | Burden Modified Eigen values descriptor | 1.88055621436197 |
| PaDEL | 2D | SpMin3_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 1.93498991526766 |
| PaDEL | 2D | SpMin3_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state | Burden Modified Eigen values descriptor | 1.8143590640383 |
| 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 | 1.91923161515133 |
| PaDEL | 2D | SpMin4_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 1.42331610755286 |
| PaDEL | 2D | SpMin4_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 1.4760330960637 |
| PaDEL | 2D | SpMin4_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass | Burden Modified Eigen values descriptor | 1.56302633506225 |
| PaDEL | 2D | SpMin4_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 1.55839285848661 |
| PaDEL | 2D | SpMin4_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state | Burden Modified Eigen values descriptor | 1.42215246242602 |
| 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 | 1.61043515641334 |
| PaDEL | 2D | SpMin5_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 1.2740745472577 |
| PaDEL | 2D | SpMin5_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 1.25850566458607 |
| PaDEL | 2D | SpMin5_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass | Burden Modified Eigen values descriptor | 1.56302633506225 |
| PaDEL | 2D | SpMin5_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 1.53383787376629 |
| PaDEL | 2D | SpMin5_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state | Burden Modified Eigen values descriptor | 1.38602896654499 |
| 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 | 1.53351053543584 |
| PaDEL | 2D | SpMin6_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 1.19549274641507 |
| PaDEL | 2D | SpMin6_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 1.10440716299544 |
| PaDEL | 2D | SpMin6_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass | Burden Modified Eigen values descriptor | 1.52754416275568 |
| PaDEL | 2D | SpMin6_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 1.42947982502891 |
| PaDEL | 2D | SpMin6_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state | Burden Modified Eigen values descriptor | 1.35142216093328 |
| 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 | 1.47345368382061 |
| PaDEL | 2D | SpMin7_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 1.19549274641507 |
| PaDEL | 2D | SpMin7_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 1.10440716299544 |
| PaDEL | 2D | SpMin7_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass | Burden Modified Eigen values descriptor | 1.44085067175683 |
| PaDEL | 2D | SpMin7_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 1.41513318105183 |
| PaDEL | 2D | SpMin7_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state | Burden Modified Eigen values descriptor | 1.35142216093327 |
| 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 | 1.47345368382061 |
| PaDEL | 2D | SpMin8_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 1.11445287669987 |
| PaDEL | 2D | SpMin8_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 1.06901608024725 |
| PaDEL | 2D | SpMin8_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass | Burden Modified Eigen values descriptor | 1.41847605888248 |
| PaDEL | 2D | SpMin8_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 1.41513318105183 |
| PaDEL | 2D | SpMin8_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state | Burden Modified Eigen values descriptor | 1.14167432706773 |
| 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 | 1.43115636921076 |
| PaDEL | 2D | SRW10 | Self-returning walk count of order 10 | WalkCount descriptor | 10.3304205672595 |
| PaDEL | 2D | SRW2 | Self-returning walk count of order 2 | WalkCount descriptor | 4.26267987704132 |
| PaDEL | 2D | SRW4 | Self-returning walk count of order 4 | WalkCount descriptor | 5.57215403217776 |
| PaDEL | 2D | SRW6 | Self-returning walk count of order 6 | WalkCount descriptor | 7.08924315502751 |
| PaDEL | 2D | SRW8 | Self-returning walk count of order 8 | WalkCount descriptor | 8.68996933536666 |
| PaDEL | 2D | SsCH3 | Sum of atom-type E-State: -CH3 | Electrotopological State Atom Type descriptor | 12.8749490243093 |
| PaDEL | 2D | Sse | Sum of atomic Sanderson electronegativities (scaled on carbon atom) | Constitutional descriptor | 72.8102694828843 |
| PaDEL | 2D | SsOm | Sum of atom-type E-State: -O- | Electrotopological State Atom Type descriptor | 10.5367629620889 |
| PaDEL | 2D | SssCH2 | Sum of atom-type E-State: -CH2- | Electrotopological State Atom Type descriptor | 4.25285133002059 |
| PaDEL | 2D | SssO | Sum of atom-type E-State: -O- | Electrotopological State Atom Type descriptor | 21.2421663365715 |
| PaDEL | 2D | SssssNp | Sum of atom-type E-State: >N<+ | Electrotopological State Atom Type descriptor | 0.933070214251451 |
| PaDEL | 2D | sumI | Sum of the intrinsic state values I | Electrotopological State Atom Type descriptor | 88.9907407407408 |
| PaDEL | 2D | Sv | Sum of atomic van der Waals volumes (scaled on carbon atom) | Constitutional descriptor | 42.6872255241198 |
| PaDEL | 2D | SwHBa | Sum of E-States for weak hydrogen bond acceptors | Electrotopological State Atom Type descriptor | 11.4277626411208 |
| PaDEL | 3D | TDB10e | 3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 54.629657716868 |
| PaDEL | 3D | TDB10i | 3D topological distance based autocorrelation - lag 10 / weighted by first ionization potential | Auto correlation 3D descriptor | 1214.04658773904 |
| PaDEL | 3D | TDB10m | 3D topological distance based autocorrelation - lag 10 / weighted by mass | Auto correlation 3D descriptor | 268.508876098036 |
| PaDEL | 3D | TDB10p | 3D topological distance based autocorrelation - lag 10 / weighted by polarizabilities | Auto correlation 3D descriptor | 6.87003972500353 |
| PaDEL | 3D | TDB10r | 3D topological distance based autocorrelation - lag 10 / weighted by covalent radius | Auto correlation 3D descriptor | 1.70211649490229 |
| PaDEL | 3D | TDB10s | 3D topological distance based autocorrelation - lag 10 / weighted by I-state | Auto correlation 3D descriptor | 15.5114496902346 |
| PaDEL | 3D | TDB10u | 3D topological distance based autocorrelation - lag 10 / unweighted | Auto correlation 3D descriptor | 7.1878483287727 |
| PaDEL | 3D | TDB10v | 3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 892.812005382397 |
| PaDEL | 3D | TDB1e | 3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 10.0611022244856 |
| PaDEL | 3D | TDB1i | 3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation 3D descriptor | 183.748603344698 |
| PaDEL | 3D | TDB1m | 3D topological distance based autocorrelation - lag 1 / weighted by mass | Auto correlation 3D descriptor | 147.290774120519 |
| PaDEL | 3D | TDB1p | 3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation 3D descriptor | 2.28273473938962 |
| PaDEL | 3D | TDB1r | 3D topological distance based autocorrelation - lag 1 / weighted by covalent radius | Auto correlation 3D descriptor | 0.52620331073933 |
| PaDEL | 3D | TDB1s | 3D topological distance based autocorrelation - lag 1 / weighted by I-state | Auto correlation 3D descriptor | 3.70063160178022 |
| PaDEL | 3D | TDB1u | 3D topological distance based autocorrelation - lag 1 / unweighted | Auto correlation 3D descriptor | 1.26647334376329 |
| PaDEL | 3D | TDB1v | 3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 331.353293055729 |
| PaDEL | 3D | TDB2e | 3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 17.5955928047209 |
| PaDEL | 3D | TDB2i | 3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation 3D descriptor | 347.765680296974 |
| PaDEL | 3D | TDB2m | 3D topological distance based autocorrelation - lag 2 / weighted by mass | Auto correlation 3D descriptor | 179.679356344417 |
| PaDEL | 3D | TDB2p | 3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation 3D descriptor | 3.13039333694324 |
| PaDEL | 3D | TDB2r | 3D topological distance based autocorrelation - lag 2 / weighted by covalent radius | Auto correlation 3D descriptor | 0.74764633986226 |
| PaDEL | 3D | TDB2s | 3D topological distance based autocorrelation - lag 2 / weighted by I-state | Auto correlation 3D descriptor | 9.14645394759203 |
| PaDEL | 3D | TDB2u | 3D topological distance based autocorrelation - lag 2 / unweighted | Auto correlation 3D descriptor | 2.19410347826455 |
| PaDEL | 3D | TDB2v | 3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 452.839147871813 |
| PaDEL | 3D | TDB3e | 3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 24.0872803783818 |
| PaDEL | 3D | TDB3i | 3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation 3D descriptor | 481.851984615911 |
| PaDEL | 3D | TDB3m | 3D topological distance based autocorrelation - lag 3 / weighted by mass | Auto correlation 3D descriptor | 225.166665025555 |
| PaDEL | 3D | TDB3p | 3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation 3D descriptor | 4.43265514330296 |
| PaDEL | 3D | TDB3r | 3D topological distance based autocorrelation - lag 3 / weighted by covalent radius | Auto correlation 3D descriptor | 1.02737808599914 |
| PaDEL | 3D | TDB3s | 3D topological distance based autocorrelation - lag 3 / weighted by I-state | Auto correlation 3D descriptor | 9.580369620267 |
| PaDEL | 3D | TDB3u | 3D topological distance based autocorrelation - lag 3 / unweighted | Auto correlation 3D descriptor | 3.09056237471135 |
| PaDEL | 3D | TDB3v | 3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 615.164841823885 |
| PaDEL | 3D | TDB4e | 3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 29.569415635336 |
| PaDEL | 3D | TDB4i | 3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation 3D descriptor | 603.595581021912 |
| PaDEL | 3D | TDB4m | 3D topological distance based autocorrelation - lag 4 / weighted by mass | Auto correlation 3D descriptor | 205.804014257992 |
| PaDEL | 3D | TDB4p | 3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation 3D descriptor | 4.63618354877707 |
| PaDEL | 3D | TDB4r | 3D topological distance based autocorrelation - lag 4 / weighted by covalent radius | Auto correlation 3D descriptor | 1.10842106498104 |
| PaDEL | 3D | TDB4s | 3D topological distance based autocorrelation - lag 4 / weighted by I-state | Auto correlation 3D descriptor | 11.9011595597167 |
| PaDEL | 3D | TDB4u | 3D topological distance based autocorrelation - lag 4 / unweighted | Auto correlation 3D descriptor | 3.83307662605823 |
| PaDEL | 3D | TDB4v | 3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 618.120802646507 |
| PaDEL | 3D | TDB5e | 3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 34.4471378475293 |
| PaDEL | 3D | TDB5i | 3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation 3D descriptor | 751.856453200471 |
| PaDEL | 3D | TDB5m | 3D topological distance based autocorrelation - lag 5 / weighted by mass | Auto correlation 3D descriptor | 178.563262274326 |
| PaDEL | 3D | TDB5p | 3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation 3D descriptor | 4.28682773800646 |
| PaDEL | 3D | TDB5r | 3D topological distance based autocorrelation - lag 5 / weighted by covalent radius | Auto correlation 3D descriptor | 1.05616340089606 |
| PaDEL | 3D | TDB5s | 3D topological distance based autocorrelation - lag 5 / weighted by I-state | Auto correlation 3D descriptor | 12.7648431462869 |
| PaDEL | 3D | TDB5u | 3D topological distance based autocorrelation - lag 5 / unweighted | Auto correlation 3D descriptor | 4.48729452434631 |
| PaDEL | 3D | TDB5v | 3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 547.572062557098 |
| PaDEL | 3D | TDB6e | 3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 40.7151701445061 |
| PaDEL | 3D | TDB6i | 3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation 3D descriptor | 881.844468331619 |
| PaDEL | 3D | TDB6m | 3D topological distance based autocorrelation - lag 6 / weighted by mass | Auto correlation 3D descriptor | 228.511839057498 |
| PaDEL | 3D | TDB6p | 3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation 3D descriptor | 5.27824703260964 |
| PaDEL | 3D | TDB6r | 3D topological distance based autocorrelation - lag 6 / weighted by covalent radius | Auto correlation 3D descriptor | 1.30157313037291 |
| PaDEL | 3D | TDB6s | 3D topological distance based autocorrelation - lag 6 / weighted by I-state | Auto correlation 3D descriptor | 15.2890807809409 |
| PaDEL | 3D | TDB6u | 3D topological distance based autocorrelation - lag 6 / unweighted | Auto correlation 3D descriptor | 5.30858266584768 |
| PaDEL | 3D | TDB6v | 3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 686.897737024241 |
| PaDEL | 3D | TDB7e | 3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 48.1391878384084 |
| PaDEL | 3D | TDB7i | 3D topological distance based autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation 3D descriptor | 1000.8348454118 |
| PaDEL | 3D | TDB7m | 3D topological distance based autocorrelation - lag 7 / weighted by mass | Auto correlation 3D descriptor | 249.538164665761 |
| PaDEL | 3D | TDB7p | 3D topological distance based autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation 3D descriptor | 5.97476523182165 |
| PaDEL | 3D | TDB7r | 3D topological distance based autocorrelation - lag 7 / weighted by covalent radius | Auto correlation 3D descriptor | 1.54225746351256 |
| PaDEL | 3D | TDB7s | 3D topological distance based autocorrelation - lag 7 / weighted by I-state | Auto correlation 3D descriptor | 21.4702947519919 |
| PaDEL | 3D | TDB7u | 3D topological distance based autocorrelation - lag 7 / unweighted | Auto correlation 3D descriptor | 5.97351826060794 |
| PaDEL | 3D | TDB7v | 3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 822.894280559834 |
| PaDEL | 3D | TDB8e | 3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 51.8128924926582 |
| PaDEL | 3D | TDB8i | 3D topological distance based autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation 3D descriptor | 1060.44870566649 |
| PaDEL | 3D | TDB8m | 3D topological distance based autocorrelation - lag 8 / weighted by mass | Auto correlation 3D descriptor | 279.15115162525 |
| PaDEL | 3D | TDB8p | 3D topological distance based autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation 3D descriptor | 7.71148580134587 |
| PaDEL | 3D | TDB8r | 3D topological distance based autocorrelation - lag 8 / weighted by covalent radius | Auto correlation 3D descriptor | 1.83803433265305 |
| PaDEL | 3D | TDB8s | 3D topological distance based autocorrelation - lag 8 / weighted by I-state | Auto correlation 3D descriptor | 19.46576890023 |
| PaDEL | 3D | TDB8u | 3D topological distance based autocorrelation - lag 8 / unweighted | Auto correlation 3D descriptor | 6.56352041684278 |
| PaDEL | 3D | TDB8v | 3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 1019.97903245993 |
| PaDEL | 3D | TDB9e | 3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 50.1126261772152 |
| PaDEL | 3D | TDB9i | 3D topological distance based autocorrelation - lag 9 / weighted by first ionization potential | Auto correlation 3D descriptor | 1085.8110816195 |
| PaDEL | 3D | TDB9m | 3D topological distance based autocorrelation - lag 9 / weighted by mass | Auto correlation 3D descriptor | 268.12224673115 |
| PaDEL | 3D | TDB9p | 3D topological distance based autocorrelation - lag 9 / weighted by polarizabilities | Auto correlation 3D descriptor | 7.66807379362882 |
| PaDEL | 3D | TDB9r | 3D topological distance based autocorrelation - lag 9 / weighted by covalent radius | Auto correlation 3D descriptor | 1.77086512377378 |
| PaDEL | 3D | TDB9s | 3D topological distance based autocorrelation - lag 9 / weighted by I-state | Auto correlation 3D descriptor | 13.956162227839 |
| PaDEL | 3D | TDB9u | 3D topological distance based autocorrelation - lag 9 / unweighted | Auto correlation 3D descriptor | 6.78956012550921 |
| PaDEL | 3D | TDB9v | 3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 961.065010233005 |
| PaDEL | 3D | Te | T total size index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 24.3973724768597 |
| PaDEL | 3D | THSA | Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 | CPSA descriptor | 847.889849070954 |
| PaDEL | 3D | Ti | T total size index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 24.7256171590381 |
| PaDEL | 2D | TIC0 | Total information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 111.388420831207 |
| PaDEL | 2D | TIC1 | Total information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 227.370301966709 |
| PaDEL | 2D | TIC2 | Total information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 311.89173756274 |
| PaDEL | 2D | TIC3 | Total information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 336.646625064904 |
| PaDEL | 2D | TIC4 | Total information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 345.401512567068 |
| PaDEL | 2D | TIC5 | Total information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 349.666175073558 |
| PaDEL | 3D | Tm | T total size index / weighted by relative mass | PaDEL WHIM descriptor | 22.4185470084299 |
| PaDEL | 2D | topoDiameter | Topological diameter | Topological descriptor | 999999999 |
| PaDEL | 2D | TopoPSA | Topological polar surface area | TPSA descriptor | 119.57 |
| PaDEL | 2D | topoRadius | Topological radius (minimum atom eccentricity) | Topological descriptor | 999999 |
| PaDEL | 2D | topoShape | Petitjean topological shape index | Topological descriptor | 999.000999000999 |
| PaDEL | 3D | Tp | T total size index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 23.6694908574945 |
| PaDEL | 2D | TPC | Total path count (up to order 10) | Path Count descriptor | 531 |
| PaDEL | 2D | TpiPC | Total conventional bond order | Path Count descriptor | 7.33498187887181 |
| RDKit | 2D | TPSA | Topological polar surface area | Molecular property descriptor | 111.19 |
| PaDEL | 2D | TPSA | Topological polar surface area | Molecular property descriptor | 79.1155622809004 |
| Pybel | 2D | TPSA | Topological polar surface area | Molecular property descriptor | 119.57 |
| PaDEL | 3D | Ts | T total size index / weighted by relative I-state | PaDEL WHIM descriptor | 24.5249277458454 |
| PaDEL | 2D | TSRW | Total self-return walk count | WalkCount descriptor | 10.5494907132873 |
| PaDEL | 3D | Tu | T total size index / unweighted | PaDEL WHIM descriptor | 24.5812443886516 |
| PaDEL | 3D | Tv | T total size index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 23.1342204657777 |
| PaDEL | 2D | TWC | Total walk count (up to order 10) | WalkCount descriptor | 146.545862087905 |
| 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 | 484.372002611325 |
| PaDEL | 2D | VAdjMat | Vertex adjacency information (magnitude) | VAdjMa descriptor | 6.12928301694497 |
| PaDEL | 2D | VC.3 | Valence cluster, order 3 | ChiCluster descriptor | 1.61354634851293 |
| PaDEL | 2D | VC.4 | Valence cluster, order 4 | ChiCluster descriptor | 0.176776695296637 |
| PaDEL | 2D | VC.5 | Valence cluster, order 5 | ChiCluster descriptor | 0.054944874031848 |
| PaDEL | 2D | VCH.6 | Valence chain, order 6 | ChiChain descriptor | 0.048611111111111 |
| PaDEL | 2D | VCH.7 | Valence chain, order 7 | ChiChain descriptor | 0.080709686525161 |
| PaDEL | 3D | Ve | V total size index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 503.891836428603 |
| PaDEL | 2D | VE1_D | Coefficient sum of the last eigenvector from topological distance matrix | Topological Distance Matrix descriptor | 1.11889372679139 |
| PaDEL | 2D | VE1_Dt | Coefficient sum of the last eigenvector from detour matrix | Detour Matrix descriptor | 0.16493796757915 |
| PaDEL | 2D | VE1_Dze | Coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 0.253479357698741 |
| PaDEL | 2D | VE1_Dzi | Coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 0.208152042783899 |
| PaDEL | 2D | VE1_Dzm | Coefficient sum of the last eigenvector from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 0.252832881038827 |
| PaDEL | 2D | VE1_Dzp | Coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 0.22896144573378 |
| PaDEL | 2D | VE1_Dzs | Coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 0.519427851080731 |
| PaDEL | 2D | VE1_Dzv | Coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 0.276520889344069 |
| PaDEL | 2D | VE1_DzZ | Coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 0.252855559929085 |
| PaDEL | 2D | VE2_D | Average coefficient sum of the last eigenvector from topological distance matrix | Topological Distance Matrix descriptor | 0.03196839219404 |
| PaDEL | 2D | VE2_Dt | Average coefficient sum of the last eigenvector from detour matrix | Detour Matrix descriptor | 0.004712513359404 |
| PaDEL | 2D | VE2_Dze | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 0.007242267362821 |
| PaDEL | 2D | VE2_Dzi | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 0.005947201222397 |
| PaDEL | 2D | VE2_Dzm | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 0.007223796601109 |
| PaDEL | 2D | VE2_Dzp | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 0.006541755592394 |
| PaDEL | 2D | VE2_Dzs | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 0.014840795745164 |
| PaDEL | 2D | VE2_Dzv | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 0.007900596838402 |
| PaDEL | 2D | VE2_DzZ | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 0.007224444569402 |
| PaDEL | 2D | VE3_D | Logarithmic coefficient sum of the last eigenvector from topological distance matrix | Topological Distance Matrix descriptor | 0.393191586305817 |
| PaDEL | 2D | VE3_Dt | Logarithmic coefficient sum of the last eigenvector from detour matrix | Detour Matrix descriptor | -6.30765040442517 |
| PaDEL | 2D | VE3_Dze | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | -4.80365510961953 |
| PaDEL | 2D | VE3_Dzi | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | -5.49320271986597 |
| PaDEL | 2D | VE3_Dzm | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by mass | Barysz Matrix descriptor | -4.81259295218464 |
| PaDEL | 2D | VE3_Dzp | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | -5.15970577095065 |
| PaDEL | 2D | VE3_Dzs | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | -2.29259575842261 |
| PaDEL | 2D | VE3_Dzv | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | -4.49914119098022 |
| PaDEL | 2D | VE3_DzZ | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | -4.8122790192982 |
| PaDEL | 3D | Vi | V total size index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 527.947503084428 |
| PaDEL | 3D | Vm | V total size index / weighted by relative mass | PaDEL WHIM descriptor | 347.615724490121 |
| PaDEL | 3D | Vp | V total size index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 437.384270921349 |
| PaDEL | 2D | VP.0 | Valence path, order 0 | PaDEL ChiPath descriptor | 21.6764703968662 |
| PaDEL | 2D | VP.1 | Valence path, order 1 | PaDEL ChiPath descriptor | 12.1871116424758 |
| PaDEL | 2D | VP.2 | Valence path, order 2 | PaDEL ChiPath descriptor | 9.30733311800451 |
| PaDEL | 2D | VP.3 | Valence path, order 3 | PaDEL ChiPath descriptor | 7.58729609834475 |
| PaDEL | 2D | VP.4 | Valence path, order 4 | PaDEL ChiPath descriptor | 4.30277279242097 |
| PaDEL | 2D | VP.5 | Valence path, order 5 | PaDEL ChiPath descriptor | 1.89738636113109 |
| PaDEL | 2D | VP.6 | Valence path, order 6 | PaDEL ChiPath descriptor | 0.965003625560039 |
| PaDEL | 2D | VP.7 | Valence path, order 7 | PaDEL ChiPath descriptor | 0.478410873249276 |
| PaDEL | 2D | VPC.4 | Valence path cluster, order 4 | ChiPathCluster descriptor | 3.89711585869223 |
| PaDEL | 2D | VPC.5 | Valence path cluster, order 5 | ChiPathCluster descriptor | 4.68530756033345 |
| PaDEL | 2D | VPC.6 | Valence path cluster, order 6 | ChiPathCluster descriptor | 1.93116743611271 |
| PaDEL | 2D | VR1_D | Randic-like eigenvector-based index from topological distance matrix | Topological Distance Matrix descriptor | 217.871450981164 |
| PaDEL | 2D | VR1_Dt | Randic-like eigenvector-based index from detour matrix | Detour Matrix descriptor | 8541.32500672533 |
| PaDEL | 2D | VR1_Dze | Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 11000204.0281846 |
| PaDEL | 2D | VR1_Dzi | Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 11000200.658788 |
| PaDEL | 2D | VR1_Dzm | Randic-like eigenvector-based index from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 11000204.2432104 |
| PaDEL | 2D | VR1_Dzp | Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 11000163.754075 |
| PaDEL | 2D | VR1_Dzs | Randic-like eigenvector-based index from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 11000207.1803735 |
| PaDEL | 2D | VR1_Dzv | Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 11000176.0692196 |
| PaDEL | 2D | VR1_DzZ | Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 11000204.3518204 |
| PaDEL | 2D | VR2_D | Normalized Randic-like eigenvector-based index from topological distance matrix | Topological Distance Matrix descriptor | 6.22489859946182 |
| PaDEL | 2D | VR2_Dt | Normalized Randic-like eigenvector-based index from detour matrix | Detour Matrix descriptor | 244.03785733501 |
| PaDEL | 2D | VR2_Dze | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 314291.543662417 |
| PaDEL | 2D | VR2_Dzi | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 314291.447393942 |
| PaDEL | 2D | VR2_Dzm | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 314291.549806013 |
| PaDEL | 2D | VR2_Dzp | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 314290.392973571 |
| PaDEL | 2D | VR2_Dzs | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 314291.633724957 |
| PaDEL | 2D | VR2_Dzv | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 314290.744834844 |
| PaDEL | 2D | VR2_DzZ | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 314291.552909154 |
| PaDEL | 2D | VR3_D | Logarithmic Randic-like eigenvector-based index from topological distance matrix | Topological Distance Matrix descriptor | 18.8436682506255 |
| PaDEL | 2D | VR3_Dt | Logarithmic Randic-like eigenvector-based index from detour matrix | Detour Matrix descriptor | 31.6843499971599 |
| PaDEL | 2D | VR3_Dze | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 56.7469853251259 |
| PaDEL | 2D | VR3_Dzi | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 56.7469842530649 |
| PaDEL | 2D | VR3_Dzm | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 56.746985393542 |
| PaDEL | 2D | VR3_Dzp | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 56.7469725108508 |
| PaDEL | 2D | VR3_Dzs | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 56.7469863280764 |
| PaDEL | 2D | VR3_Dzv | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 56.7469764292453 |
| PaDEL | 2D | VR3_DzZ | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 56.7469854280991 |
| PaDEL | 3D | Vs | V total size index / weighted by relative I-state | PaDEL WHIM descriptor | 512.042968572839 |
| RDKit | 2D | VSA_EState1 | VSA EState Descriptor 1 | MOE-type descriptor | 53.34108122015 |
| RDKit | 2D | VSA_EState2 | VSA EState Descriptor 2 | MOE-type descriptor | 12.1726615646259 |
| RDKit | 2D | VSA_EState4 | VSA EState Descriptor 4 | MOE-type descriptor | 1.30971797052154 |
| RDKit | 2D | VSA_EState5 | VSA EState Descriptor 5 | MOE-type descriptor | 0.930601934057473 |
| RDKit | 2D | VSA_EState6 | VSA EState Descriptor 6 | MOE-type descriptor | 8.98751464474679 |
| RDKit | 2D | VSA_EState8 | VSA EState Descriptor 8 | MOE-type descriptor | 12.5556972066834 |
| RDKit | 2D | VSA_EState9 | VSA EState Descriptor 9 | MOE-type descriptor | 0.286058792548241 |
| PaDEL | 3D | Vu | V total size index / unweighted | PaDEL WHIM descriptor | 514.586081376736 |
| PaDEL | 3D | Vv | V total size index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 407.676684340984 |
| PaDEL | 3D | WNSA.1 | PNSA-1 * total molecular surface area /1000 | CPSA descriptor | 208.087356317952 |
| PaDEL | 3D | WNSA.2 | PNSA-2 * total molecular surface area / 1000 | CPSA descriptor | -625.559500937971 |
| PaDEL | 3D | WNSA.3 | PNSA-3 * total molecular surface area / 1000 | CPSA descriptor | -31.8597404051784 |
| PaDEL | 2D | WPATH | Weiner path number | Wiener Numbers descriptor | 264000001352 |
| PaDEL | 2D | WPOL | Weiner polarity number | Wiener Numbers descriptor | 52 |
| PaDEL | 3D | WPSA.1 | PPSA-1 * total molecular surface area / 1000 | CPSA descriptor | 651.251676357668 |
| PaDEL | 3D | WPSA.2 | PPSA-2 * total molecular surface area /1000 | CPSA descriptor | 1957.81560617661 |
| PaDEL | 3D | WPSA.3 | PPSA-3 * total molecular surface area / 1000 | CPSA descriptor | 36.4981967001111 |
| PaDEL | 2D | WTPT.1 | Molecular ID | PaDEL Weighted Path descriptor | 67.9013726731408 |
| PaDEL | 2D | WTPT.2 | Molecular ID / number of atoms | PaDEL Weighted Path descriptor | 1.94003921923259 |
| PaDEL | 2D | WTPT.3 | Sum of path lengths starting from heteroatoms | PaDEL Weighted Path descriptor | 27.8509881684043 |
| PaDEL | 2D | WTPT.4 | Sum of path lengths starting from oxygens | PaDEL Weighted Path descriptor | 21.0852518726188 |
| PaDEL | 2D | WTPT.5 | Sum of path lengths starting from nitrogens | PaDEL Weighted Path descriptor | 3.51815468783773 |
| PaDEL | 2D | XLogP | XLogP | XLogP descriptor | 2.289 |
| PaDEL | 2D | Zagreb | Sum of the squares of atom degree over all heavy atoms i | Zagreb Index descriptor | 166 |
| PaDEL | 2D | ZMIC0 | Z-modified information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 122.257688735466 |
| PaDEL | 2D | ZMIC1 | Z-modified information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 60.7879850400033 |
| PaDEL | 2D | ZMIC2 | Z-modified information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 44.4535099044571 |
| PaDEL | 2D | ZMIC3 | Z-modified information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 39.0980376806324 |
| PaDEL | 2D | ZMIC4 | Z-modified information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 37.3176283054921 |
| PaDEL | 2D | ZMIC5 | Z-modified information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 36.539892368523 |
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