Colchicine

ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.85490525925925
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor161.784535411319
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor91.3188206851854
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.4359323448375
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor4.59825102880658
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor215.48378304197
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.86164478571429
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor145.400446032784
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor94.711134125
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.74133992392857
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor3.31696428571429
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor259.942533643798
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.90601055670104
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor156.061702587
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor77.6253060206186
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.46726460458178
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor3.12285223367698
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor216.938137362437
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.91664278991597
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor151.048370507412
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor85.4563976386556
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.62493281546884
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor3.40406162464986
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor239.127826639254
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.77303444295301
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor151.39696384636
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor73.4654857248324
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.4929321582449
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor3.10346756152126
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor213.523477007112
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.84706197777777
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor156.418517769923
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor60.5902678833335
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.33288002612295
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor3.06898148148148
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor186.983999370527
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.80549371122993
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor158.606866657431
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor53.4163277165776
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.22017241475522
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor3.01931075460487
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor167.3538582338
PaDEL2DAATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.65329449180328
PaDEL2DAATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor163.060461756232
PaDEL2DAATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor47.4094485846993
PaDEL2DAATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.07604055951365
PaDEL2DAATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor3.09350333940498
PaDEL2DAATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor143.363504403738
PaDEL2DAATS8eAverage Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.70089796129033
PaDEL2DAATS8iAverage Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor165.886032987876
PaDEL2DAATS8mAverage Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor42.0903601677419
PaDEL2DAATS8pAverage Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.991114433846486
PaDEL2DAATS8sAverage Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor3.06290322580645
PaDEL2DAATS8vAverage Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor129.596320399214
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.0173358119194187
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.104867913580247
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.372893611077
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor36.601841861797
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.229115156452512
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor1.53575102880658
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor49.3644005614085
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.00640328374866052
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00424431701940039
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.193714531460084
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor2.0113225796713
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.025188996790483
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.0528273809523808
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-1.14537863207761
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.00312101637879553
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0134007574137713
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.345246143725568
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor5.32459643469024
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.0684345044299732
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.0152491408934708
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor14.1524548595013
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.00237470484451578
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.00765604595912432
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.245297528201006
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor1.79913551495374
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.0347626596752881
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.030987394957983
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor5.47364904334529
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.000967195498861046
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.000714743806446286
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.259631750087656
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-2.01788270209028
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.0423530878665145
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.0334172259507829
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-6.92777384829876
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.000917323207182462
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.018042775308642
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.115971343928052
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-6.78538289039778
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.0183369002154673
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.223611111111111
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-6.34182598873764
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.00153522112072254
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0127795135010234
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.22571721206298
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-7.05829364630874
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.0437759987179113
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-0.205399584076055
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-10.2529927179619
PaDEL2DAATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.00108771060551112
PaDEL2DAATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0142070348107671
PaDEL2DAATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-0.0984607908899283
PaDEL2DAATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor3.82290687327688
PaDEL2DAATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.0123184828030902
PaDEL2DAATSC7sAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.273261991499697
PaDEL2DAATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor0.059696885726205
PaDEL2DAATSC8cAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.000936104660053708
PaDEL2DAATSC8eAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0131758230983672
PaDEL2DAATSC8iAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.103762493260351
PaDEL2DAATSC8mAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor1.14813758372272
PaDEL2DAATSC8pAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-0.0210222206990242
PaDEL2DAATSC8sAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.130241935483871
PaDEL2DAATSC8vAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-2.76461072961306
Pybel1DabondsNumber of aromatic bondsConstitutional descriptor13
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor80.8718340379501
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor85.2614891982087
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor-1.2414
PaDEL2DALogp2Square of AlogPALOGP descriptor1.54107396
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor53.8932349762939
PaDEL2DAMRMolar refractivityALOGP descriptor112.9169
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor7.3920034725926
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor62.6477618060641
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor61.301825
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor81.4566781130517
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.728587157039238
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.449761956950833
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.275886785194272
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.168434436010286
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.107344858244174
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.0666049130591558
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.0409684624660964
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptor0.0267793236746429
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.229910001164118
Pybel1DatomsNumber of atomsConstitutional descriptor54
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor424.164884
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor8736.36491221122
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor4931.21631700001
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor77.5403466212248
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor248.305555555555
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor11636.1242842664
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor440.252108
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor8142.4249778359
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor5303.823511
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor97.5150357399999
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor185.75
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor14556.7818840527
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor766.883024000001
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor15137.985150939
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor7529.65468400001
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor142.324666644433
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor302.916666666667
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor21042.9993241564
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor942.080492
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor17974.756090382
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor10169.311319
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor193.367005040792
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor405.083333333334
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor28456.2113700712
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1158.182132
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor22558.1476131076
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor10946.357373
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor222.446891578491
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor462.416666666667
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor31814.9980740597
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1412.471156
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor28155.3331985861
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor10906.248219
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor239.918404702132
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor552.416666666667
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor33657.1198866949
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor1459.627324
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor29659.4840649396
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor9988.85328300001
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor228.172241559226
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor564.611111111112
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor31295.1714897207
PaDEL2DATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor1400.552892
PaDEL2DATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor29840.0645013904
PaDEL2DATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor8675.92909099997
PaDEL2DATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor196.915422390998
PaDEL2DATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor566.111111111111
PaDEL2DATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor26235.521305884
PaDEL2DATS8eBroto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor1193.639184
PaDEL2DATS8iBroto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor25712.3351131208
PaDEL2DATS8mBroto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor6524.005826
PaDEL2DATS8pBroto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor153.622737246205
PaDEL2DATS8sBroto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor474.75
PaDEL2DATS8vBroto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor20087.4296618781
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.936133843648609
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor5.66286733333333
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor74.1362549981579
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor1976.49946053704
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor12.3722184484356
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor82.9305555555555
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor2665.67763031606
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.358583889924989
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.237681753086422
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-10.8480137617647
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor112.634064461593
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-1.41058382026705
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-2.95833333333333
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-64.1412033963464
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.302738588743167
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.29987346913581
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor33.4888759413801
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor516.485854164953
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor6.6381469297074
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor1.47916666666667
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor1372.78812137163
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.282589876497378
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.911069469135794
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor29.1904058559197
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor214.097126279495
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor4.13675650135929
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-3.68749999999998
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor651.364236158089
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.144112129330296
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.106496827160497
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-38.6851307630607
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-300.664522611452
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-6.31061009211066
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-4.97916666666664
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-1032.23830339652
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.165118177292843
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-3.24769955555556
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-20.8748419070493
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-1221.3689202716
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-3.30064203878411
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-40.25
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-1141.52867797277
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.287086349575116
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-2.38976902469138
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-42.2091186557773
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-1319.90091185974
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-8.18611176024941
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-38.4097222222222
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-1917.30963825887
PaDEL2DATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.199051040808535
PaDEL2DATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.59988737037038
PaDEL2DATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-18.0183247328569
PaDEL2DATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor699.591957809669
PaDEL2DATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-2.25428235296551
PaDEL2DATSC7sCentered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor50.0069444444445
PaDEL2DATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor10.9245300878955
PaDEL2DATSC8cCentered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.145096222308325
PaDEL2DATSC8eCentered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.04225258024692
PaDEL2DATSC8iCentered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-16.0831864553544
PaDEL2DATSC8mCentered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor177.961325477022
PaDEL2DATSC8pCentered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-3.25844420834875
PaDEL2DATSC8sCentered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor20.1875
PaDEL2DATSC8vCentered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-428.514663090024
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor81.3897389943151
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor58.6846245174606
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.594843263831186
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.298783036270839
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.153421494791745
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.0822261406004991
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.0449077291175923
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.0247616032930432
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.0134179870094228
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptor0.00735663927845186
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor2.41412797994841
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.261140148167054
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.347003872573066
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor12.7320608165178
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor4.56691500538007
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor15.9999509914837
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.8
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor1001.39491962237
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.250155091846024
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.550386923515679
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.725276196314846
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.774658912364228
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.79935027038892
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.873424344462994
Pybel1DbondsNumber of bondsConstitutional descriptor56
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor37.570175
PaDEL2DC1SP2Doubly bound carbon bound to one other carbon PaDEL Carbon Types descriptor1
PaDEL2DC1SP3Singly bound carbon bound to one other carbon PaDEL Carbon Types descriptor1
PaDEL2DC2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types descriptor9
PaDEL2DC2SP3Singly bound carbon bound to two other carbons PaDEL Carbon Types descriptor3
PaDEL2DC3SP2Doubly bound carbon bound to three other carbons PaDEL Carbon Types descriptor4
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor21.1290275541379
RDKit2DChi0nSimilar 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 descriptor17.2504546511044
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor17.2504546511044
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor13.9426206654758
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor9.26227412439602
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor9.26227412439602
RDKit2DChi2nSimilar 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 descriptor6.75054577083678
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor6.75054577083678
RDKit2DChi3nSimilar 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 descriptor5.09802071723094
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor5.09802071723094
RDKit2DChi4nSimilar 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 descriptor3.86206470411294
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.86206470411294
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor4.25395695108733
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor2.45256596106939
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor1.40323032427439
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor1.1069340279781
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.95878587982995
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor0.514341435385506
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor4.22592000000001
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor119.2497
Pybel1DdbondsNumber of double bondsConstitutional descriptor2
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.18971234182124
PaDEL2DDELSSum 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 descriptor37.8805260361465
PaDEL2DDELS2Sum 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 descriptor37.8805260361465
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.26630415567035
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor0.761333392756058
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.909836357261385
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor434.347470031675
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor1825.84161960006
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor76.9068039857638
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.19755335749758
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.20555689016538
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.84082853443201
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.396990571493098
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.409693780088369
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.311841107750577
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.317102433621711
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.394880666139053
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.394451082263031
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.308801666843051
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.422125804784843
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.441783510292378
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.301754491164942
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.317198360243352
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.425841424708798
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.418817059489336
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.304537458688875
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.370595965543298
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.414826865289603
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.147737793840538
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.275535563396321
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.376831266649725
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.392288748413016
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.227489408900084
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor505
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.916116135387196
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor139.381877933701
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor381.507304048499
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor113.285279379593
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor114.191192745357
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor113.232350088062
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor161.122404045099
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor116.157634698091
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor138.16820684059
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor113.207005377779
RDKit2DEState_VSA10MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor9.58907436814364
RDKit2DEState_VSA2MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor23.1273227836839
RDKit2DEState_VSA3MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor35.6536302374007
RDKit2DEState_VSA4MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor16.690354475091
RDKit2DEState_VSA5MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor20.0999018094298
RDKit2DEState_VSA6MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor27.3957596922942
RDKit2DEState_VSA7MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor12.1327341369232
RDKit2DEState_VSA8MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor5.31678860400633
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor18.9474518152002
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor13.39998
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.46207
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor30.5
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor12
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor18.5
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor1.05172
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.41379
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.63793
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptor0.03793
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-6.5
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.22414
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.16765
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.05589
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.11176
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptor0.01908
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.18465
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.60741
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.87241
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.43976
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.55152
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.85333
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor30.47151
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.47144
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.72944
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor28.96568
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor6.7372
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor7.20535
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor59.43719
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor13.94256
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor1.05074
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.01626
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.02515
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.99882
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.23232
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.24846
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.52964
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.23632
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.41045
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor399.16818752
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.296296296296296
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.211232781734731
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.512820065175848
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.053110209026753
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor0.96551724137931
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor1.6551724137931
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor2.24137931034483
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.788767218265269
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor1.91492841668552
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.049149688336166
RDKit1Dfr_amideNumber of amidesConstitutional descriptor1
RDKit1Dfr_aryl_methylNumber of aryl methyl sites for hydroxylationConstitutional descriptor1
RDKit1Dfr_benzeneNumber of benzene ringsConstitutional descriptor1
RDKit1Dfr_bicyclicBicyclicConstitutional descriptor3
RDKit1Dfr_C_ONumber of carbonyl OConstitutional descriptor1
RDKit1Dfr_C_O_noCOONumber of carbonyl O, excluding COOHConstitutional descriptor1
RDKit1Dfr_etherNumber of ether oxygensConstitutional descriptor4
RDKit1Dfr_methoxyNumber of methoxy groups -OCH3Constitutional descriptor4
RDKit1Dfr_NH1Number of Secondary aminesConstitutional descriptor1
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor0.363636363636364
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor149.07
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.3047616563014
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.80034970127114
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.33473558354706
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.776097423334409
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.24405468653535
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.597402325525756
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.04695449433088
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor1.32584208827225
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.17351140888704
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.813513104976456
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.807371629335768
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.726609723856388
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.706255492612922
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.690135514940741
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.873887131217646
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.831760941638321
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.966969942995834
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.840892060466723
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.924058164782308
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.946027649043204
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.883794105720796
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.861860307078136
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.806483287872389
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor1.29392785947263
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.939356883068977
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.25742480560299
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.759841470912543
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.15196118523339
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor1.11312351272206
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.20150727332753
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor1.11234921453598
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor1.13922556291312
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.09573396321902
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.10528852416309
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1.10548413588856
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor1.10692391277839
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.15160111058469
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor1.15876434240946
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor1.16526625021831
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.18255743891093
PaDEL2DGATS6sGeary autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1.12490853743181
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor1.18131859407015
PaDEL2DGATS7cGeary autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.836775508460316
PaDEL2DGATS7eGeary autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.806455433675038
PaDEL2DGATS7iGeary autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.998413544882669
PaDEL2DGATS7mGeary autocorrelation - lag 7 / weighted by massAuto correlation descriptor0.897822530559447
PaDEL2DGATS7pGeary autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.01367956296899
PaDEL2DGATS7sGeary autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.789111854839374
PaDEL2DGATS7vGeary autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor0.988954744669268
PaDEL2DGATS8cGeary autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor1.02216740618824
PaDEL2DGATS8eGeary autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.88769183312511
PaDEL2DGATS8iGeary autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor0.997266274943186
PaDEL2DGATS8mGeary autocorrelation - lag 8 / weighted by massAuto correlation descriptor0.997787867115342
PaDEL2DGATS8pGeary autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor1.01152546152181
PaDEL2DGATS8sGeary autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor1.0043316891859
PaDEL2DGATS8vGeary autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor1.02091715913096
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor13.6122272777088
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor7.46473619962554
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.823537619238528
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor6
PaDEL2DGGI10Topological charge index of order 10Topological Charge descriptor0.0165289256198347
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor3.77777777777778
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor2.8125
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor2.79055555555556
PaDEL2DGGI5Topological charge index of order 5Topological Charge descriptor1.55277777777778
PaDEL2DGGI6Topological charge index of order 6Topological Charge descriptor1.26820861678005
PaDEL2DGGI7Topological charge index of order 7Topological Charge descriptor0.750106292517007
PaDEL2DGGI8Topological charge index of order 8Topological Charge descriptor0.519557823129251
PaDEL2DGGI9Topological charge index of order 9Topological Charge descriptor0.180316358024691
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor12.6421412913319
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor-0.332035147392291
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor2533.74216720925
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor50.3362907573577
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor13.6328756392816
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor6176.10390820258
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor78.5881919133057
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor18.3472733471886
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor2787.81207749869
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor52.7997355817118
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor14.0741172599994
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-3.22
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor32
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor7
Pybel1DHBDNumber of Hydrogen Bond Donors (JoelLib)Constitutional descriptor1
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor29
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor374.243
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.81171910430839
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor-0.110025431468884
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.363636363636364
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.50093055107614
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor3.30232154109408
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor4.35165717788908
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor4.64795347418537
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor4.79610162233352
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor5.24054606677796
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.000436547003384
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor3026041.54851598
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.193548387096774
PaDEL2DJGI10Mean topological charge index of order 10Topological Charge descriptor0.00206611570247934
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.0858585858585859
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.0476694915254237
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.0457468123861567
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge descriptor0.0263182674199623
PaDEL2DJGI6Mean topological charge index of order 6Topological Charge descriptor0.0248668356231381
PaDEL2DJGI7Mean topological charge index of order 7Topological Charge descriptor0.0174443323841164
PaDEL2DJGI8Mean topological charge index of order 8Topological Charge descriptor0.0173185941043084
PaDEL2DJGI9Mean topological charge index of order 9Topological Charge descriptor0.0094903346328785
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.470327756733824
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor20.5126152568702
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor8.42617665190386
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor3.72177040448517
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.406511382445816
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.400130520209868
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor23.6586888657648
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor10.5433884297521
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor4.92403746097815
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.449422714334028
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.416624334277568
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.402779332765471
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.402950759649083
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.426956948403467
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor10.3727579764877
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor10.5377771707305
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor9.11305675433613
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor9.27698880704805
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor10.3483889929479
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor10.3417361674834
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor9.13905501155809
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor4.44378612566598
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor4.54614662620978
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor3.75990400869205
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor3.8690776673088
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor4.47312782411359
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor4.42847603523244
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor3.78852836583922
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.34720835151347
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.47649149973291
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.52482530752388
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.03516174553268
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.37269989354016
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor2.40968834607358
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.86121834737313
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor169.104720063257
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor5.03795744250313
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.4949064731078
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.36638593310251
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor3.2625
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor0.993111111111112
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.369367398448058
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0404729804808461
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.141099448564059
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.05495140346395
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.109940333849995
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.0343984017991721
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.0232025228515189
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.18003289337141
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.127787012788394
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.251473341371828
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.145473456084399
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.29869042925651
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.00992943557089507
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.286693542280451
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.136982614691139
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0730065631873735
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.178671913265425
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.0491542344165903
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.151725709523252
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.0201773558192326
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.11088251819317
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.0557917623562611
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00681565773595134
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.189112796499928
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.0551306327618568
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.184855024531269
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.0217595334946648
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.140339470742296
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.0529149261336253
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.172052391362162
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.0844722001707587
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.185383645883679
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.0800335538660357
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.145603751465416
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.128469624195041
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.088557785920766
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.121862951828867
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.164409834995088
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor-0.192839848687391
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.191065486001511
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-0.133745366418975
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-0.207700136157986
PaDEL2DMATS7cMoran autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.0627435628955298
PaDEL2DMATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.135475517016896
PaDEL2DMATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-0.0717177136636891
PaDEL2DMATS7mMoran autocorrelation - lag 7 / weighted by massAuto correlation descriptor0.104445751328898
PaDEL2DMATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.0537654644669633
PaDEL2DMATS7sMoran autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.177933783780074
PaDEL2DMATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor0.00120931045545551
PaDEL2DMATS8cMoran autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.0539983165717858
PaDEL2DMATS8eMoran autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.125642082964536
PaDEL2DMATS8iMoran autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.0755794130172637
PaDEL2DMATS8mMoran autocorrelation - lag 8 / weighted by massAuto correlation descriptor0.0313683007554078
PaDEL2DMATS8pMoran autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-0.0917539503912368
PaDEL2DMATS8sMoran autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.0848066731135975
PaDEL2DMATS8vMoran autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-0.0560041385729768
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor12.6421412913319
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.492703839137762
PaDEL2DMAXDNMaximum 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 descriptor1.92407819454942
PaDEL2DMAXDN2Maximum 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 descriptor1.92407819454942
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptor12.6421412913319
PaDEL2DMAXDPMaximum 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 descriptor5.64214129133186
PaDEL2DMAXDP2Maximum 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 descriptor5.64214129133186
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.91562807067271
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptor0.977979497354498
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor12.6421412913319
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor12.6421412913319
PaDEL2DmaxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.345358402620307
PaDEL2DmaxHBint2Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor4.08850591005252
PaDEL2DmaxHBint5Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptor4.3660697220746
PaDEL2DmaxHBint6Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptor1.9759986316149
PaDEL2DmaxHBint7Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptor1.9193251531435
PaDEL2DmaxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.81171910430839
PaDEL2DmaxHCsatuMaximum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.81171910430839
PaDEL2DmaxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.616805161879567
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.616805161879567
PaDEL2DmaxHssNHMaximum atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.345358402620307
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.220215693461603
PaDEL2DmaxsCH3Maximum atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.57243615941938
PaDEL2DmaxssCH2Maximum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor0.653486079617032
PaDEL2DmaxssNHMaximum atom-type E-State: -NH-Electrotopological State Atom Type descriptor2.96408462459058
PaDEL2DmaxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptor5.72158840388007
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.91562807067271
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor2.9906
PaDEL2DMDEC.11Molecular distance edge between all primary carbonsMDE descriptor1.23588725248883
PaDEL2DMDEC.12Molecular distance edge between all primary and secondary carbonsMDE descriptor5.32199348624435
PaDEL2DMDEC.13Molecular distance edge between all primary and tertiary carbonsMDE descriptor10.9394878054806
PaDEL2DMDEC.22Molecular distance edge between all secondary carbons MDE descriptor4.80672112306511
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor22.6803242215672
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor18.1871652940899
PaDEL2DMDEO.11Molecular distance edge between all primary oxygens MDE descriptor0.142857142857143
PaDEL2DMDEO.12Molecular distance edge between all primary and secondary oxygens MDE descriptor1.09979790734853
PaDEL2DMDEO.22Molecular distance edge between all secondary oxygens MDE descriptor1.17047572430567
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor2.39655172413793
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.58405494566423
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor13.9776977130305
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor31.5933577917308
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor37.2771578196846
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor39.7960822125735
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor41.5738599903513
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor42.0217822267958
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.166710810867557
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.220215693461603
PaDEL2DmindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptor11.8384434229257
PaDEL2DmindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.52779927248677
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor-0.257411527882758
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-0.332035147392291
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2.96408462459058
PaDEL2DminHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.345358402620307
PaDEL2DminHBint2Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor4.08850591005252
PaDEL2DminHBint5Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptor4.3660697220746
PaDEL2DminHBint6Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptor1.80350394341943
PaDEL2DminHBint7Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptor1.89753536956468
PaDEL2DminHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.631163548752834
PaDEL2DminHCsatuMinimum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.587261944129504
PaDEL2DminHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.566742842970521
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.566742842970521
PaDEL2DminHssNHMinimum atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.345358402620307
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.492703839137762
PaDEL2DminsCH3Minimum atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.45403513160187
PaDEL2DminssCH2Minimum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor0.615065665154951
PaDEL2DminssNHMinimum atom-type E-State: -NH-Electrotopological State Atom Type descriptor2.96408462459058
PaDEL2DminssOMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptor5.22212266948153
PaDEL2DminsssCHMinimum atom-type E-State: >CH-Electrotopological State Atom Type descriptor-0.332035147392291
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor-0.257411527882758
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.371
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor1.522
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor1.546
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor2.001
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor14.711
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor3.704
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor3.11
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor2.8716
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor109.2347
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor399.443
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor7.50007369927864
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor5119.78282708525
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.21112282216899
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor2.42898519852045
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor4227.30274202601
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor2.00556471569944
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor2107.7867539925
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.657815757374141
PaDEL2DMPC10Molecular path count of order 10Path Count descriptor232
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor44
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor62
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor86
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor115
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor147
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor175
PaDEL2DMPC8Molecular path count of order 8Path Count descriptor201
PaDEL2DMPC9Molecular path count of order 9Path Count descriptor223
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor0.978794480755264
Pybel2DMRmolar refractivityMolecular property descriptor109.3567
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.01379784737396
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.626288995182848
PaDEL2DMWMolecular weightPaDEL Weight descriptor399.168187520001
Pybel2DMWMolecular weightPaDEL Weight descriptor399.437
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor12.3079927497538
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor5.01727983681492
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor5.89440283426485
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor6.80350525760834
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor7.70751219460034
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor8.62604759632832
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor9.54072267395999
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor10.4633604502731
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor11.3832836410137
PaDEL2Dn6RingNumber of 6-membered ringsRing Count descriptor1
PaDEL2Dn7RingNumber of 7-membered ringsRing Count descriptor2
PaDEL2DnAtomNumber of atomsAtom Count descriptor54
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor4
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor18
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor31
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor56
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor8
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor8
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor8
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor48
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor48
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor23
PaDEL2DnCNumber of carbon atomsAtom Count descriptor22
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptor2
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type descriptor4
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor10
PaDEL2DnF11RingNumber of 11-membered fused ringsRing Count descriptor1
PaDEL2DnF12RingNumber of 12-membered fused ringsRing Count descriptor1
PaDEL2DnFG12RingNumber of >12-membered fused ringsRing Count descriptor1
PaDEL2DnFRingNumber of fused ringsRing Count descriptor3
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor25
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor7
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor7
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor7
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor7
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor6
PaDEL2DnHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor1
PaDEL2DnHBDonNumber of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)PaDEL HBond Donor Count descriptor1
PaDEL2DnHBDon_LipinskiNumber of hydrogen bond donors (using Lipinski's definition: Any OH or NH. Each available hydrogen atom is counted as one hydrogen bond donor)PaDEL HBond Donor Count descriptor1
PaDEL2DnHBint2Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor1
PaDEL2DnHBint5Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptor1
PaDEL2DnHBint6Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptor2
PaDEL2DnHBint7Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptor2
PaDEL2DnHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor3
PaDEL2DnHCsatuCount of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor3
PaDEL2DnHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor4
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor29
RDKit1DNHOHCountNumber of NHs or OHsConstitutional descriptor1
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor4
PaDEL2DnHssNHCount of atom-type H E-State: -NH-Electrotopological State Atom Type descriptor1
PaDEL2DnNNumber of nitrogen atomsAtom Count descriptor1
PaDEL2DnONumber of oxygen atomsAtom Count descriptor6
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor7
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.400912991162956
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.81803171447618
PaDEL2DnRingNumber of ringsRing Count descriptor3
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor6
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor11
PaDEL2DnsCH3Count of atom-type E-State: -CH3Electrotopological State Atom Type descriptor5
PaDEL2DnssCH2Count of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor2
PaDEL2DnssNHCount of atom-type E-State: -NH-Electrotopological State Atom Type descriptor1
PaDEL2DnssOCount of atom-type E-State: -O-Electrotopological State Atom Type descriptor4
PaDEL2DnsssCHCount of atom-type E-State: >CH-Electrotopological State Atom Type descriptor1
PaDEL2DnT11RingNumber of 11-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnT12RingNumber of 12-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnT7RingNumber of 7-membered rings (includes counts from fused rings)Ring Count descriptor2
PaDEL2DnTG12RingNumber of >12-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor6
RDKit1DNumAliphaticCarbocyclesThe number of aliphatic (containing at least one non-aromatic bond) carbocycles for a moleculeConstitutional descriptor1
RDKit1DNumAliphaticRingsThe number of aliphatic (containing at least one non-aromatic bond) rings for a moleculeConstitutional descriptor1
RDKit1DNumAromaticCarbocyclesThe number of aromatic carbocycles for a moleculeConstitutional descriptor2
RDKit1DNumAromaticRingsThe number of aromatic rings for a moleculeConstitutional descriptor2
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor6
RDKit1DNumHDonorsNumber of Hydrogen Bond DonorsConstitutional descriptor1
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor7
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor5
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor154
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor14
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.604340921630544
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.600087013473245
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.632948476222685
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.611082889518379
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.601852888510314
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.601967173099389
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.617971298935645
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.258905279463905
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.258886054196625
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.261144594750037
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.254859330962416
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.260153044445202
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.257770760817617
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.256175479010827
RDKit3DPBFPlane of Best FitGeometrical descriptor0.942081207632906
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor24.2642404192065
RDKit2DPEOE_VSA11MOE Charge VSA Descriptor 11MOE-type descriptor17.2485354998517
RDKit2DPEOE_VSA12MOE Charge VSA Descriptor 12MOE-type descriptor17.085481954536
RDKit2DPEOE_VSA2MOE Charge VSA Descriptor 2MOE-type descriptor9.58907436814364
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor6.06636706846161
RDKit2DPEOE_VSA7MOE Charge VSA Descriptor 7MOE-type descriptor47.7310989263278
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor12.4871886913876
RDKit2DPEOE_VSA9MOE Charge VSA Descriptor 9MOE-type descriptor34.4810309942581
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.454545454545455
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor3.68887945411394
PaDEL2DpiPC10Conventional bond order ID number of order 10Path Count descriptor7.55328660560042
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor4.23410650459726
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor4.81218435537242
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor5.34233425196481
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor5.88332238848828
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor6.30627528694802
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor6.67329796776765
PaDEL2DpiPC8Conventional bond order ID number of order 8Path Count descriptor6.97260625130175
PaDEL2DpiPC9Conventional bond order ID number of order 9Path Count descriptor7.27447955877387
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor1873.86858261709
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor3823.482808314
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor4674.0031476192
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor158.862257435938
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-385.677604315168
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-39.9427003213929
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor593.209727467613
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor1440.1640152849
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor36.9641036643709
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.832522008138536
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor4.88847583643123
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor3.72242451370255
PaDEL3DRDF100eRadial distribution function - 100 / weighted by relative Sanderson electronegativitiesRDF descriptor6.67574473846435
PaDEL3DRDF100iRadial distribution function - 100 / weighted by relative first ionization potentialRDF descriptor7.93198665153563
PaDEL3DRDF100mRadial distribution function - 100 / weighted by relative massRDF descriptor2.34713317664412
PaDEL3DRDF100pRadial distribution function - 100 / weighted by relative polarizabilitiesRDF descriptor1.50216945971108
PaDEL3DRDF100sRadial distribution function - 100 / weighted by relative I-stateRDF descriptor8.09558075835206
PaDEL3DRDF100uRadial distribution function - 100 / unweightedRDF descriptor5.61302088268879
PaDEL3DRDF100vRadial distribution function - 100 / weighted by relative van der Waals volumesRDF descriptor1.58603243590732
PaDEL3DRDF105eRadial distribution function - 105 / weighted by relative Sanderson electronegativitiesRDF descriptor5.02902822198696
PaDEL3DRDF105iRadial distribution function - 105 / weighted by relative first ionization potentialRDF descriptor6.70724514635677
PaDEL3DRDF105mRadial distribution function - 105 / weighted by relative massRDF descriptor0.449858657884906
PaDEL3DRDF105pRadial distribution function - 105 / weighted by relative polarizabilitiesRDF descriptor1.8793692183817
PaDEL3DRDF105sRadial distribution function - 105 / weighted by relative I-stateRDF descriptor3.10978558325279
PaDEL3DRDF105uRadial distribution function - 105 / unweightedRDF descriptor5.3313577906766
PaDEL3DRDF105vRadial distribution function - 105 / weighted by relative van der Waals volumesRDF descriptor1.26969471545729
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor10.3933794022616
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor13.4426239129401
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.937167360148387
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor4.19867291103789
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor6.76888040581063
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor10.8470988551031
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor2.87925200372356
PaDEL3DRDF110eRadial distribution function - 110 / weighted by relative Sanderson electronegativitiesRDF descriptor2.78215162741019
PaDEL3DRDF110iRadial distribution function - 110 / weighted by relative first ionization potentialRDF descriptor3.46709805377653
PaDEL3DRDF110mRadial distribution function - 110 / weighted by relative massRDF descriptor0.684002327744964
PaDEL3DRDF110pRadial distribution function - 110 / weighted by relative polarizabilitiesRDF descriptor0.916542276384027
PaDEL3DRDF110sRadial distribution function - 110 / weighted by relative I-stateRDF descriptor2.35458314333799
PaDEL3DRDF110uRadial distribution function - 110 / unweightedRDF descriptor2.69443402977097
PaDEL3DRDF110vRadial distribution function - 110 / weighted by relative van der Waals volumesRDF descriptor0.779438498566626
PaDEL3DRDF115eRadial distribution function - 115 / weighted by relative Sanderson electronegativitiesRDF descriptor5.47707336249644
PaDEL3DRDF115iRadial distribution function - 115 / weighted by relative first ionization potentialRDF descriptor7.58245835598752
PaDEL3DRDF115mRadial distribution function - 115 / weighted by relative massRDF descriptor1.02688017255144
PaDEL3DRDF115pRadial distribution function - 115 / weighted by relative polarizabilitiesRDF descriptor2.21385695056114
PaDEL3DRDF115sRadial distribution function - 115 / weighted by relative I-stateRDF descriptor3.48610088841756
PaDEL3DRDF115uRadial distribution function - 115 / unweightedRDF descriptor5.88445674109081
PaDEL3DRDF115vRadial distribution function - 115 / weighted by relative van der Waals volumesRDF descriptor1.67154372310955
PaDEL3DRDF120eRadial distribution function - 120 / weighted by relative Sanderson electronegativitiesRDF descriptor0.67732807332187
PaDEL3DRDF120iRadial distribution function - 120 / weighted by relative first ionization potentialRDF descriptor0.795804781399645
PaDEL3DRDF120mRadial distribution function - 120 / weighted by relative massRDF descriptor0.058877471085215
PaDEL3DRDF120pRadial distribution function - 120 / weighted by relative polarizabilitiesRDF descriptor0.103857140748765
PaDEL3DRDF120sRadial distribution function - 120 / weighted by relative I-stateRDF descriptor0.591418391068361
PaDEL3DRDF120uRadial distribution function - 120 / unweightedRDF descriptor0.544909868165731
PaDEL3DRDF120vRadial distribution function - 120 / weighted by relative van der Waals volumesRDF descriptor0.103182759646569
PaDEL3DRDF125eRadial distribution function - 125 / weighted by relative Sanderson electronegativitiesRDF descriptor2.88285477211333
PaDEL3DRDF125iRadial distribution function - 125 / weighted by relative first ionization potentialRDF descriptor4.37649757902865
PaDEL3DRDF125mRadial distribution function - 125 / weighted by relative massRDF descriptor0.100360447238462
PaDEL3DRDF125pRadial distribution function - 125 / weighted by relative polarizabilitiesRDF descriptor0.749554363279962
PaDEL3DRDF125sRadial distribution function - 125 / weighted by relative I-stateRDF descriptor1.33325554153754
PaDEL3DRDF125uRadial distribution function - 125 / unweightedRDF descriptor3.17531623910744
PaDEL3DRDF125vRadial distribution function - 125 / weighted by relative van der Waals volumesRDF descriptor0.433438173614017
PaDEL3DRDF130eRadial distribution function - 130 / weighted by relative Sanderson electronegativitiesRDF descriptor1.84084595963186e-07
PaDEL3DRDF130iRadial distribution function - 130 / weighted by relative first ionization potentialRDF descriptor2.49989535419873e-07
PaDEL3DRDF130mRadial distribution function - 130 / weighted by relative massRDF descriptor1.30871518312575e-08
PaDEL3DRDF130pRadial distribution function - 130 / weighted by relative polarizabilitiesRDF descriptor6.79858985115701e-08
PaDEL3DRDF130sRadial distribution function - 130 / weighted by relative I-stateRDF descriptor1.1127825196328e-07
PaDEL3DRDF130uRadial distribution function - 130 / unweightedRDF descriptor1.9757015163339e-07
PaDEL3DRDF130vRadial distribution function - 130 / weighted by relative van der Waals volumesRDF descriptor4.45489157922558e-08
PaDEL3DRDF135eRadial distribution function - 135 / weighted by relative Sanderson electronegativitiesRDF descriptor0.252857992095701
PaDEL3DRDF135iRadial distribution function - 135 / weighted by relative first ionization potentialRDF descriptor0.413891210985143
PaDEL3DRDF135mRadial distribution function - 135 / weighted by relative massRDF descriptor0.00199880527375
PaDEL3DRDF135pRadial distribution function - 135 / weighted by relative polarizabilitiesRDF descriptor0.045243571231
PaDEL3DRDF135sRadial distribution function - 135 / weighted by relative I-stateRDF descriptor0.090307517501052
PaDEL3DRDF135uRadial distribution function - 135 / unweightedRDF descriptor0.283796971320454
PaDEL3DRDF135vRadial distribution function - 135 / weighted by relative van der Waals volumesRDF descriptor0.020829092039444
PaDEL3DRDF140eRadial distribution function - 140 / weighted by relative Sanderson electronegativitiesRDF descriptor2.62714098760101e-07
PaDEL3DRDF140iRadial distribution function - 140 / weighted by relative first ionization potentialRDF descriptor4.30024202824227e-07
PaDEL3DRDF140mRadial distribution function - 140 / weighted by relative massRDF descriptor2.0767163487223e-09
PaDEL3DRDF140pRadial distribution function - 140 / weighted by relative polarizabilitiesRDF descriptor4.70071123405185e-08
PaDEL3DRDF140sRadial distribution function - 140 / weighted by relative I-stateRDF descriptor9.38275981507101e-08
PaDEL3DRDF140uRadial distribution function - 140 / unweightedRDF descriptor2.94859042948822e-07
PaDEL3DRDF140vRadial distribution function - 140 / weighted by relative van der Waals volumesRDF descriptor2.16409855104074e-08
PaDEL3DRDF145eRadial distribution function - 145 / weighted by relative Sanderson electronegativitiesRDF descriptor5.26460728283907e-35
PaDEL3DRDF145iRadial distribution function - 145 / weighted by relative first ionization potentialRDF descriptor8.61738506106137e-35
PaDEL3DRDF145mRadial distribution function - 145 / weighted by relative massRDF descriptor4.16159470141648e-37
PaDEL3DRDF145pRadial distribution function - 145 / weighted by relative polarizabilitiesRDF descriptor9.41989741476002e-36
PaDEL3DRDF145sRadial distribution function - 145 / weighted by relative I-stateRDF descriptor1.88023961746566e-35
PaDEL3DRDF145uRadial distribution function - 145 / unweightedRDF descriptor5.90876954166377e-35
PaDEL3DRDF145vRadial distribution function - 145 / weighted by relative van der Waals volumesRDF descriptor4.33670253951399e-36
PaDEL3DRDF150eRadial distribution function - 150 / weighted by relative Sanderson electronegativitiesRDF descriptor2.0348129134376e-84
PaDEL3DRDF150iRadial distribution function - 150 / weighted by relative first ionization potentialRDF descriptor3.3306883990131e-84
PaDEL3DRDF150mRadial distribution function - 150 / weighted by relative massRDF descriptor1.60848970948677e-86
PaDEL3DRDF150pRadial distribution function - 150 / weighted by relative polarizabilitiesRDF descriptor3.64086585627988e-85
PaDEL3DRDF150sRadial distribution function - 150 / weighted by relative I-stateRDF descriptor7.26727683268498e-85
PaDEL3DRDF150uRadial distribution function - 150 / unweightedRDF descriptor2.28378678977559e-84
PaDEL3DRDF150vRadial distribution function - 150 / weighted by relative van der Waals volumesRDF descriptor1.67617029249368e-85
PaDEL3DRDF155eRadial distribution function - 155 / weighted by relative Sanderson electronegativitiesRDF descriptor1.51690678826839e-155
PaDEL3DRDF155iRadial distribution function - 155 / weighted by relative first ionization potentialRDF descriptor2.48295251553831e-155
PaDEL3DRDF155mRadial distribution function - 155 / weighted by relative massRDF descriptor1.19909252740996e-157
PaDEL3DRDF155pRadial distribution function - 155 / weighted by relative polarizabilitiesRDF descriptor2.7141827615175e-156
PaDEL3DRDF155sRadial distribution function - 155 / weighted by relative I-stateRDF descriptor5.41758973855827e-156
PaDEL3DRDF155uRadial distribution function - 155 / unweightedRDF descriptor1.70251115544362e-155
PaDEL3DRDF155vRadial distribution function - 155 / weighted by relative van der Waals volumesRDF descriptor1.24954686408099e-156
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor16.6986278117072
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor16.4805480773262
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor16.6958870191065
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor13.6800266865973
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor17.8446180961504
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor15.563208255637
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor14.4684613572168
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor14.7713680454405
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor18.0102351249916
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor1.30197493821107
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor3.53348251431753
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor11.4247200854369
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor13.0807595456585
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor2.88302401400131
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor40.2692121083389
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor45.1216731069506
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor26.1669830483107
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor25.5975547852845
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor39.8921704768385
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor38.6322304160624
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor25.3133518002591
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor27.0514431144914
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor31.8464576465275
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor10.8935367810088
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor13.2781568729601
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor24.0864780640907
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor26.0440642855152
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor12.15664310478
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor25.3704453625335
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor30.4582976731706
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor9.58035133344778
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor10.9971686188698
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor27.0006845255167
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor24.8206388223159
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor9.90629627295889
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor38.9093558127065
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor50.8002029675324
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor6.9932226702614
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor14.3856003954111
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor26.4597170530257
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor39.4986836583453
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor11.0992945012474
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor38.9244138013634
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor45.7524813092019
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor20.0865446108337
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor22.0020573618551
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor34.5460744651078
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor38.0479219472435
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor20.7746324390654
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor52.4258629341741
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor63.910023726141
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor20.0808971159846
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor25.0518738302986
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor42.0762619065782
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor51.8478254852287
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor22.5306255554459
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor45.7823454962158
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor56.2999323771238
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor19.092837326304
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor18.2337070916506
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor45.8426034656288
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor43.9394270365178
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor17.2006741775712
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor50.4533455266035
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor65.5059926810468
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor11.767793275153
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor16.7159279310753
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor40.9084209475438
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor49.9864199296945
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor13.9600389077054
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor39.1372779547866
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor47.0868807670967
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor14.0482164801488
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor16.473843518795
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor37.3754747820308
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor37.7399640984897
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor14.9182393362255
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor21.6924424284773
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor27.9046685899918
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor7.4264991205531
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor7.79593125741471
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor22.8085766653641
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor21.1755487113743
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor7.01740064723138
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor30.0979131383443
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor38.1454356594579
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor8.69796037257138
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor11.2149306781858
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor27.3405509754362
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor29.4823952355027
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor9.72491906655623
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor12.7516404649602
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor15.3035714522698
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor5.26444323946021
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor4.81925425234698
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor14.1412837717522
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor12.0240155752063
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor4.69225660997936
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor21.3543227293659
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor28.9254922549956
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor4.02622268837748
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor5.99853183655504
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor21.4599240798443
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor21.2824073561408
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor4.6256883194662
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor10.1890775036676
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor12.6044118982885
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor2.64091515725499
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor2.88693774878991
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor11.3822693569698
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor9.47585045068238
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor2.64238761546224
PaDEL3DRDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor10.7417596515907
PaDEL3DRDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor14.1788932010885
PaDEL3DRDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor2.28070248129361
PaDEL3DRDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor4.08106453041662
PaDEL3DRDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor8.14488241658694
PaDEL3DRDF95uRadial distribution function - 095 / unweightedRDF descriptor10.873477227254
PaDEL3DRDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor3.30796209628255
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.795917756388614
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor3
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.14260520939879
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor1.75039205115113
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.193548387096774
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.354838709677419
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.08594446439928
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor2.16767567961586
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.204082243611386
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor53.6280000000001
Pybel1DsbondsNumber of single bondsConstitutional descriptor41
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor1.96605938258897
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor0.511322402677682
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor0.0453609211626514
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor0.154489199863863
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptor24.4805847142576
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type descriptor6.90197349773243
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor4.6151846340388
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor49.4402630180733
PaDEL2DSHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type descriptor0.345358402620307
PaDEL2DSHBint2Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2Electrotopological State Atom Type descriptor4.08850591005252
PaDEL2DSHBint5Sum of E-State descriptors of strength for potential hydrogen bonds of path length 5Electrotopological State Atom Type descriptor4.3660697220746
PaDEL2DSHBint6Sum of E-State descriptors of strength for potential hydrogen bonds of path length 6Electrotopological State Atom Type descriptor3.77950257503433
PaDEL2DSHBint7Sum of E-State descriptors of strength for potential hydrogen bonds of path length 7Electrotopological State Atom Type descriptor3.81686052270817
PaDEL2DSHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type descriptor2.09731434240363
PaDEL2DSHCsatuSum of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor2.0534127377803
PaDEL2DSHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor2.36145077475435
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor2.36145077475435
PaDEL2DSHssNHSum of atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.345358402620307
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor409.538967065868
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.260809711833965
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.573829034859954
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.756167201574858
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.807653229092322
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.833396242851054
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.910625284127249
RDKit2DSlogP_VSA1MOE logP VSA Descriptor 1MOE-type descriptor29.6930308111071
RDKit2DSlogP_VSA11MOE logP VSA Descriptor 11MOE-type descriptor22.9980473331356
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor34.3463698944616
RDKit2DSlogP_VSA3MOE logP VSA Descriptor 3MOE-type descriptor11.2153588069978
RDKit2DSlogP_VSA5MOE logP VSA Descriptor 5MOE-type descriptor30.5133026351586
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor29.0600054579183
RDKit2DSlogP_VSA8MOE logP VSA Descriptor 8MOE-type descriptor11.126902983394
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.6312317944256
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.26405470072737
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor1.63809365307422
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-7.01194740421698
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor3.45162337662327
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-2.71329149659192
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.64285714285693
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor23.741988999272
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor5.90717972935151
RDKit2DSMR_VSA3MOE MR VSA Descriptor 3MOE-type descriptor5.31678860400633
RDKit2DSMR_VSA5MOE MR VSA Descriptor 5MOE-type descriptor25.8072212746906
RDKit2DSMR_VSA6MOE MR VSA Descriptor 6MOE-type descriptor28.4391901651101
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor45.6156988332128
RDKit2DSMR_VSA9MOE MR VSA Descriptor 9MOE-type descriptor34.1249503165296
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor35.5220508982036
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor21.1290275541379
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor13.9426206654758
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor12.139018548548
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor10.4429350326378
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor9.23165780899896
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor7.65956500180292
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor6.02236398251617
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptor4.68638164306251
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor225.898916785121
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor228.065070220898
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor225.786347127172
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor330.143695869717
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor232.462084376833
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor279.953267201991
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor225.731038505819
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor278.763755867401
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor770.215984339084
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor227.192652346218
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor229.067596362854
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor227.085524852024
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor325.195729478207
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor234.564200478173
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor277.9366812716
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor227.033994170843
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor4.87366790475208
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor8.65404615476629
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor12.9125990975598
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor187.489714910464
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor452.248116578884
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor153.563386743086
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor154.43797797435
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor153.502797381724
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor206.800448117533
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor161.102849475177
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor181.363335405851
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor153.474844911825
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor52.8549019607842
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.309225173565006
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor9.61254330577245
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor26.5591718737615
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor7.83422939124888
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor7.89888263320187
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor7.83053533972497
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor11.2136458440761
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor8.0884207061439
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor9.58402349212414
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor7.82875841968426
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor139.381877933701
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor381.507304048499
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor113.285279379593
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor114.191192745357
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor113.232350088062
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor161.122404045099
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor116.157634698091
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor138.16820684059
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor113.207005377779
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.99524828661041
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor4.00380547126065
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor3.9675823313621
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.93756443409971
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor4.71088763971929
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.9415159824629
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.76339569701913
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.76455068339149
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.73388028486183
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.65858445668264
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor4.70059961918234
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.67201654052746
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.5882155420296
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.62332968040343
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor3.51718259630733
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.40939903709394
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor3.97964470285982
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.42091210369757
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.3691116807534
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.40081182705566
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor3.27994870168131
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.1705069860585
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor3.68093230755987
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.18559195863375
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.26286245345156
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.28478190022337
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor3.17567347503641
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.08110592313881
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor3.47603667380808
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.09944983420818
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.19043397124706
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.22546960154459
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor3.08940127868814
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.02362889108626
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor3.39474701335032
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.03070615497374
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.11041514979219
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.16436082375526
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor2.96737986084964
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.84357276593156
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor3.27118248591864
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.85873866653665
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.0767951119146
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.13589460126166
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor2.8950735142166
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.79503477780363
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor3.20053548379707
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.79990794792324
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.89094990495974
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.88765444436172
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.94085869208014
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.96902312239635
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.91638101277609
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.95804893065781
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.73015707552576
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.70292128526954
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.85559124615021
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.86131343638249
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.82946310336748
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.86187992850706
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.57917546746959
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.57277681575932
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.67484273291292
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.73416529420551
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.50985252685655
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.71340144488536
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.37091588748836
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.34108166193861
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.57044558490209
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.58394250897519
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor1.36102792078923
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.57843587193472
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.29018626501713
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.25295892444153
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.51489463936401
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.51015669409623
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor1.28763045566391
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.51609102458137
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.09518775493255
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.04855173987498
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor1.4335236993075
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.41220326685296
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor1.11353536149735
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.4177733667873
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.02109434449646
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.94715507555514
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor1.41027242599561
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.35067453420125
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor1.07343039174806
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.37247695402242
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.992235643599355
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.914204617892349
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor1.37471723911274
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.29234714389332
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor1.05362035884002
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.32176532645059
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor10.3356919578339
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor4.14313472639153
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor5.47646355193151
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor7.00940893270864
PaDEL2DSRW7Self-returning walk count of order 7WalkCount descriptor3.36729582998647
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor8.64312074801403
PaDEL2DSRW9Self-returning walk count of order 9WalkCount descriptor6.0282785202307
PaDEL2DSsCH3Sum of atom-type E-State: -CH3Electrotopological State Atom Type descriptor7.60606225277582
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor54.7450837581938
PaDEL2DSssCH2Sum of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor1.26855174477198
PaDEL2DSssNHSum of atom-type E-State: -NH-Electrotopological State Atom Type descriptor2.96408462459058
PaDEL2DSssOSum of atom-type E-State: -O-Electrotopological State Atom Type descriptor21.9955936792251
PaDEL2DSsssCHSum of atom-type E-State: >CH-Electrotopological State Atom Type descriptor-0.332035147392291
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor69.5
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor33.8196057398738
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor11.5171581317712
PaDEL3DTDB10e3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor62.415733440398
PaDEL3DTDB10i3D topological distance based autocorrelation - lag 10 / weighted by first ionization potentialAuto correlation 3D descriptor1338.57470696383
PaDEL3DTDB10m3D topological distance based autocorrelation - lag 10 / weighted by massAuto correlation 3D descriptor221.671835193558
PaDEL3DTDB10p3D topological distance based autocorrelation - lag 10 / weighted by polarizabilitiesAuto correlation 3D descriptor6.99766115673415
PaDEL3DTDB10r3D topological distance based autocorrelation - lag 10 / weighted by covalent radiusAuto correlation 3D descriptor1.79897112914939
PaDEL3DTDB10s3D topological distance based autocorrelation - lag 10 / weighted by I-stateAuto correlation 3D descriptor25.1367039473565
PaDEL3DTDB10u3D topological distance based autocorrelation - lag 10 / unweightedAuto correlation 3D descriptor7.96534414847857
PaDEL3DTDB10v3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumesAuto correlation 3D descriptor877.448271254688
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor10.0646761541976
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor183.057390562249
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor131.822665932564
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor2.3196598977018
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.535773570645213
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor4.34400876096564
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.27057177819083
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor352.615494141273
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor17.5379371998722
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor339.18894073272
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor187.888786397084
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor3.44489629260618
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.808587303655816
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor7.16769585481783
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.20576133420641
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor516.287288584109
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor24.820532159546
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor468.329203926125
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor281.751379874319
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor5.24925432983917
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor1.2097709999865
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor10.7744989928035
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.12860992137955
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor779.635916247562
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor31.0641074419553
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor598.015506415988
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor310.45584676825
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor6.16058616789534
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor1.43235936210542
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor12.5873144217992
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.97966431127567
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor890.532727031129
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor37.4117912645754
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor738.340046875425
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor310.943603868122
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor6.58751343303551
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor1.56067973779064
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor14.8796337508312
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.76334573609656
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor934.902474762771
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor43.8966800431858
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor884.156170808478
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor317.038597455375
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor6.94613028286369
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor1.68497268044744
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor17.387140685695
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor5.59064832684134
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor966.95315259102
PaDEL3DTDB7e3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor47.8125515590451
PaDEL3DTDB7i3D topological distance based autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation 3D descriptor1005.44578588364
PaDEL3DTDB7m3D topological distance based autocorrelation - lag 7 / weighted by massAuto correlation 3D descriptor315.767806733483
PaDEL3DTDB7p3D topological distance based autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation 3D descriptor6.82964398117195
PaDEL3DTDB7r3D topological distance based autocorrelation - lag 7 / weighted by covalent radiusAuto correlation 3D descriptor1.6745473610755
PaDEL3DTDB7s3D topological distance based autocorrelation - lag 7 / weighted by I-stateAuto correlation 3D descriptor20.083872704422
PaDEL3DTDB7u3D topological distance based autocorrelation - lag 7 / unweightedAuto correlation 3D descriptor6.19403885456839
PaDEL3DTDB7v3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation 3D descriptor928.11035455519
PaDEL3DTDB8e3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor53.1413016159423
PaDEL3DTDB8i3D topological distance based autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation 3D descriptor1131.86742047972
PaDEL3DTDB8m3D topological distance based autocorrelation - lag 8 / weighted by massAuto correlation 3D descriptor305.987013713343
PaDEL3DTDB8p3D topological distance based autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation 3D descriptor6.93282169335301
PaDEL3DTDB8r3D topological distance based autocorrelation - lag 8 / weighted by covalent radiusAuto correlation 3D descriptor1.73817329670016
PaDEL3DTDB8s3D topological distance based autocorrelation - lag 8 / weighted by I-stateAuto correlation 3D descriptor21.8841053285791
PaDEL3DTDB8u3D topological distance based autocorrelation - lag 8 / unweightedAuto correlation 3D descriptor6.85459880690946
PaDEL3DTDB8v3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation 3D descriptor918.077631687183
PaDEL3DTDB9e3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor57.8789725074468
PaDEL3DTDB9i3D topological distance based autocorrelation - lag 9 / weighted by first ionization potentialAuto correlation 3D descriptor1257.03825259555
PaDEL3DTDB9m3D topological distance based autocorrelation - lag 9 / weighted by massAuto correlation 3D descriptor290.53786342147
PaDEL3DTDB9p3D topological distance based autocorrelation - lag 9 / weighted by polarizabilitiesAuto correlation 3D descriptor6.90821069983133
PaDEL3DTDB9r3D topological distance based autocorrelation - lag 9 / weighted by covalent radiusAuto correlation 3D descriptor1.75019308709254
PaDEL3DTDB9s3D topological distance based autocorrelation - lag 9 / weighted by I-stateAuto correlation 3D descriptor23.8850958679393
PaDEL3DTDB9u3D topological distance based autocorrelation - lag 9 / unweightedAuto correlation 3D descriptor7.45683227378395
PaDEL3DTDB9v3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumesAuto correlation 3D descriptor894.322644976568
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor17.1637524536672
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor598.587446867165
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor17.5604152966732
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor81.0502497581117
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor178.32536321908
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor234.98948760601
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor250.98948760601
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor258.98948760601
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor282.98948760601
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor14.3977860705521
PaDEL2DtopoDiameterTopological diameterTopological descriptor11
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor83.09
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor6
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor0.833333333333333
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor15.1812282198895
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor1345
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor8.79118193673602
RDKit2DTPSATopological polar surface areaMolecular property descriptor83.09
Pybel2DTPSATopological polar surface areaMolecular property descriptor83.09
PaDEL2DTPSATopological polar surface areaMolecular property descriptor153.484538036385
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor17.1942167106017
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor10.5547705289974
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor17.1799005487894
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor14.7888017247704
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor137.744107234617
PaDEL2DVABCVan 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 descriptor383.745195172602
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor5.85798099512757
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor0.803027102742537
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor0.14616820307251
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor0.0180421959121758
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor0.0438759439451632
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor206.228554613486
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.0356453486245651
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0826389263318636
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.074345512529536
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.0253755571827494
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.0738406374848925
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.0916683353563301
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.207384949805744
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.0465420432852777
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.073943054976036
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.00122914995257121
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.00284961814937461
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.00256363836308745
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.000875019213198257
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.0025462288787894
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.00316097708125276
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.0071512051657153
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.00160489804431992
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.00254976051641503
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-9.66899618059552
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-7.23049589446476
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-7.53719269537537
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-10.6545097633691
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-7.55695356094259
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-6.92977697216017
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-4.56221780035917
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-8.89545773283689
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-7.55293402716427
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor221.46140002676
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor120.537968744304
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor150.877844705383
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor17.2504546511044
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor9.26227412439602
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor6.75054577083678
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor5.09802071723094
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor3.86206470411294
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor2.84758437869996
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor1.97244409038515
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptor1.28741187372907
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor1.8274864877341
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor2.81363215673202
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor3.66748291035397
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor258.365622034405
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor547.01384090542
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor248.00314837649
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor241.757062761983
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor247.856172935384
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor277.202489325944
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor298.962749278435
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor276.317147404669
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor247.845789741852
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor8.90915938049672
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor18.8625462381179
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor8.55183270263757
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor8.33645044006838
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor8.54676458397877
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor9.55870652848083
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor10.309060319946
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor9.52817749671273
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor8.54640654282247
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor16.1076895920458
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor18.2829749056671
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor15.9889801793376
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor15.9150067122579
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor15.9872610272581
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor16.3117699178305
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor16.5309250457014
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor16.3024929433898
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor15.9871395378813
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor208.48238216754
RDKit2DVSA_EState1VSA EState Descriptor 1MOE-type descriptor21.9955936792251
RDKit2DVSA_EState2VSA EState Descriptor 2MOE-type descriptor24.4805847142576
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor2.96408462459058
RDKit2DVSA_EState4VSA EState Descriptor 4MOE-type descriptor3.01026987801293
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor1.60491475602587
RDKit2DVSA_EState6VSA EState Descriptor 6MOE-type descriptor6.56993835034014
RDKit2DVSA_EState7VSA EState Descriptor 7MOE-type descriptor1.26855174477198
RDKit2DVSA_EState8VSA EState Descriptor 8MOE-type descriptor1.4642636159402
RDKit2DVSA_EState9VSA EState Descriptor 9MOE-type descriptor6.14179863683561
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor208.928861556581
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor137.915448392501
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor119.475853276104
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-290.057321410155
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-30.0397859131176
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor1944
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor59
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor446.136417200661
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor1083.10700956198
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor27.799666813044
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor58.6290646533598
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor2.02169188459861
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor19.232566937299
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor16.23436900065
PaDEL2DWTPT.5Sum of path lengths starting from nitrogensPaDEL Weighted Path descriptor2.99819793664899
PaDEL2DXLogPXLogPXLogP descriptor1.575
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor150
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor100.178167943213
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor52.3870595206172
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor38.0483456212029
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor31.8719039502093
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor27.7542761695469
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor24.7477594999956
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DISCLAIMER

We have built a comprehensive resource which compiles potential endocrine disrupting chemicals (EDCs) based on the observed adverse effects or endocrine-mediated endpoints in published experiments on humans or rodents to support basic research. We are not responsible for any errors or omissions in the published research articles or supporting literature on potential EDCs compiled in this resource. Users are advised to exercise their own judgement on the weight of evidence for potential EDCs compiled in this resource. Importantly, our sole goal to build this resource on potential EDCs is to enable future basic research towards better understanding of the systems-level perturbations upon chemical exposure rather than influencing regulatory advice on chemical use.