N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide

ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.84722074358974
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor158.829183794989
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor126.552381333334
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.81951765815092
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor6.31465873518343
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor257.981849669309
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.85092048780488
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor144.567267491117
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor133.499333146342
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor2.11022449536585
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor3.37801114122252
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor301.31378243961
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.88251966153847
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor147.472736503734
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor110.082321707692
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.91738468238229
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor4.5272554605888
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor270.072910329113
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.79149590588236
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor153.42847501315
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor89.1465492470588
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.66379280236581
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor3.70076252723312
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor227.239417205577
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.87828650574713
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor157.7468936094
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor78.2276357471264
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.49089469313554
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor4.2175039023698
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor200.790631731096
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.79312130864199
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor160.124964691727
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor71.2226750246914
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.41163122863008
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor3.61012040847432
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor190.227752321888
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.69219188405798
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor157.397946920376
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor76.2711535797102
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.48282636876427
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor3.86782071926999
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor198.799158677031
PaDEL2DAATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.86822233333334
PaDEL2DAATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor155.785632563131
PaDEL2DAATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor79.0207385666667
PaDEL2DAATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.53436292575156
PaDEL2DAATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor4.10277777777778
PaDEL2DAATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor209.029971945005
PaDEL2DAATS8eAverage Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.90855210909092
PaDEL2DAATS8iAverage Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor159.042476025207
PaDEL2DAATS8mAverage Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor71.5174966363637
PaDEL2DAATS8pAverage Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor1.43115743006174
PaDEL2DAATS8sAverage Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor4.28120089786756
PaDEL2DAATS8vAverage Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor195.917148972773
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.0141295728000099
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0707019737015123
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.74723829445254
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor45.8309107113741
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.28578770811384
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor2.28135131929845
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor48.3047720945201
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.0092890399623526
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0037038255480188
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.0393475215901839
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor8.89269218856337
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.0094120425935632
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.513975436652322
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor3.72643607656159
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.00397880461170738
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0282335588428665
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.0669157956416757
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-0.140879509401701
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.0142688480464262
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.54391738117205
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-4.92109977965241
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.00246065313019134
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00913724821131607
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.208706801437442
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-3.99192192163051
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.0293530591283138
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.112776291418779
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-5.11555501948576
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.00199886115047765
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00267685640118793
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.0977168000218955
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-7.50252203527627
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.0370966569514353
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.0658474951579765
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-7.8914130468126
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.00360525474396126
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0157647647746365
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.160804345056024
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.635066027929988
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.0273502448271965
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.492200354497818
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor3.24743470604657
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.00328684152964642
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.00909103410227822
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.0555174963976282
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor3.28453718569018
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.0128367628275566
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.368889168860266
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor7.18566610019584
PaDEL2DAATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.000514955854478279
PaDEL2DAATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.018497809598948
PaDEL2DAATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-0.229005545312233
PaDEL2DAATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-7.55451075325446
PaDEL2DAATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.0151093211238336
PaDEL2DAATSC7sAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor-0.342204495995252
PaDEL2DAATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-3.93247047118889
PaDEL2DAATSC8cAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor2.59322099077119e-05
PaDEL2DAATSC8eAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0213159158926543
PaDEL2DAATSC8iAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.292126005154574
PaDEL2DAATSC8mAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor-12.7643877216305
PaDEL2DAATSC8pAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-0.0503935159792848
PaDEL2DAATSC8sAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor-0.466267511930696
PaDEL2DAATSC8vAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-9.96823437515724
Pybel1DabondsNumber of aromatic bondsConstitutional descriptor18
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor73.4500657684124
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor76.2163430749624
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor1.233
PaDEL2DALogp2Square of AlogPALOGP descriptor1.520289
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor57.8422106106525
PaDEL2DAMRMolar refractivityALOGP descriptor102.2207
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor8.97650632533334
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor57.5508090556428
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor49.919102
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor74.3970850461894
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.714543862069977
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.443536850940432
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.292928049662174
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.188770452085802
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.124487105327713
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.0768365382981348
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.0508671179987517
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptor0.0325714462276522
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.485906948233158
Pybel1DatomsNumber of atomsConstitutional descriptor39
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor306.041609
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor6194.33816800458
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor4935.54287200001
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor70.9611886678859
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor246.271690672154
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor10061.2921371031
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor321.88774
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor5927.2579671358
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor5473.472659
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor86.5192043099999
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor138.498456790123
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor12353.865080024
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor512.363778000001
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor9585.72787274268
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor7155.350911
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor124.630004354849
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor294.271604938272
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor17554.7391713923
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor662.277152
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor13041.4203761177
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor7577.456686
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor141.422388201094
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor314.564814814815
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor19315.350462474
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor685.410926
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor13723.9797440178
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor6805.80431
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor129.707838302792
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor366.922839506173
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor17468.7849606053
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor631.242826000001
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor12970.1221400299
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor5769.036677
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor114.342129519037
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor292.41975308642
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor15408.447938073
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor530.76124
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor10860.4583375059
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor5262.70959700001
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor102.315019444735
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor266.87962962963
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor13717.1419487151
PaDEL2DATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor472.09334
PaDEL2DATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor9347.13795378786
PaDEL2DATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor4741.244314
PaDEL2DATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor92.0617755450939
PaDEL2DATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor246.166666666667
PaDEL2DATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor12541.7983167003
PaDEL2DATS8eBroto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor434.970366
PaDEL2DATS8iBroto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor8747.33618138636
PaDEL2DATS8mBroto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor3933.462315
PaDEL2DATS8pBroto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor78.7136586533959
PaDEL2DATS8sBroto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor235.466049382716
PaDEL2DATS8vBroto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor10775.4431935025
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.551053339200385
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.75737697435898
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor68.142293483649
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor1787.40551774359
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor11.1457206164397
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor88.9727014526397
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor1883.88611168629
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.380850638456457
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.151856847468771
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.61324838519754
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor364.600379731098
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.385893746336091
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-21.0729929027452
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor152.783879139025
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.25862229976098
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.83518132478633
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor4.34952671670892
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-9.15716811111058
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.927475123017703
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor35.3546297761832
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-319.871485677407
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.209155516066264
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.776666097961866
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-17.7400781221826
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-339.313363338594
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-2.49501002590667
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-9.58598477059619
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-434.822176656289
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.173900920091555
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.23288650690335
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-8.50136160190491
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-652.719417069036
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-3.22740915477487
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-5.72873207874395
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-686.552935072696
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.292025634260862
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.27694594674556
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor13.0251519495379
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-51.4403482623291
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor2.21536983100292
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-39.8682287143232
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor263.042211189773
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.226792065545603
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.627281353057197
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor3.83070725143635
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor226.633065812622
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.885736635101403
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor25.4533526513584
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor495.810960913513
PaDEL2DATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.0308973512686967
PaDEL2DATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.10986857593688
PaDEL2DATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-13.740332718734
PaDEL2DATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-453.270645195268
PaDEL2DATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.906559267430015
PaDEL2DATSC7sCentered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor-20.5322697597151
PaDEL2DATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-235.948228271334
PaDEL2DATSC8cCentered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.00142627154492415
PaDEL2DATSC8eCentered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.17237537409599
PaDEL2DATSC8iCentered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-16.0669302835016
PaDEL2DATSC8mCentered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor-702.041324689679
PaDEL2DATSC8pCentered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-2.77164337886066
PaDEL2DATSC8sCentered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor-25.6447131561883
PaDEL2DATSC8vCentered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-548.252890633648
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor71.9068325904251
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor56.5297860906108
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.53004468254261
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.285478693622922
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.149645668042935
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.08220279398165
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.0441841626793537
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.0238847611544292
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.0126414634982987
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptor0.00698673991392271
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor1.84180522858415
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.246286500904699
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.28694752253106
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor11.7520569536276
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor4.24918501627698
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor31.9720722512939
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.85
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor1037.6842182364
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.301946545326697
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.540313546764423
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.668671043990303
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.83822033975648
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.891686599101539
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.882775555877362
Pybel1DbondsNumber of bondsConstitutional descriptor41
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor23.760898
PaDEL2DC1SP1Triply bound carbon bound to one other carbon PaDEL Carbon Types descriptor1
PaDEL2DC1SP2Doubly bound carbon bound to one other carbon PaDEL Carbon Types descriptor2
PaDEL2DC2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types descriptor12
PaDEL2DC3SP2Doubly bound carbon bound to three other carbons PaDEL Carbon Types descriptor3
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor17.8635965517494
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 descriptor13.047375292667
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor13.8638718735947
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor11.9754949753917
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor7.33782849759008
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor8.82099174518447
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 descriptor5.26672271276219
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor6.94912495417171
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 descriptor3.52151446825029
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.89214939747939
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 descriptor2.26865277996698
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.26990634323818
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor3.54773381884021
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor2.17595854133805
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor1.43727558474385
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.461538461538463
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.153846153846155
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor0.205128205128206
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor4.58866
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor94.5491
Pybel1DdbondsNumber of double bondsConstitutional descriptor2
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.40440209152124
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 descriptor33.0763807399121
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 descriptor32.2812090468598
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.48152338959842
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor0.998751426126753
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.07437042000651
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor71.8865694166802
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor1346.00073833092
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor88.927650966598
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.42088329663791
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.39969506204361
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.03813759470484
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.525379850602797
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.5348692315982
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.567683837655025
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.491310492159667
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.539282565686212
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.514033984517618
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.516784177587044
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.444865216827435
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.475069412086858
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.299595977267041
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.307489684388199
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.442849286891551
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.435651584724803
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.293589629492294
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.434157024091006
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.471584745913362
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.131471611204687
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.275570243458644
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.438751444060152
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.450009492801186
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.227763787625504
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor609
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.976248084053423
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor140.599111579164
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor207.90234469349
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor106.449256670091
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor107.198931425712
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor93.9220374280152
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor119.377997095277
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor223.500428606892
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor120.431573246261
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor93.9200026743643
RDKit2DEState_VSA1MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor10.0232911534076
RDKit2DEState_VSA10MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor8.41779698432894
RDKit2DEState_VSA2MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor16.5312090311878
RDKit2DEState_VSA3MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor5.563451491697
RDKit2DEState_VSA4MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor11.126902983394
RDKit2DEState_VSA5MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor18.1991012053848
RDKit2DEState_VSA6MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor36.3982024107697
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 descriptor15.7752946981916
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor10.9955590319007
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor12.09999
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.484
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor34
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor18.75
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor15.25
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor1.36
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.75
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.61
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptor0.016
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor3.5
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor0.14
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.20274
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.09995
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.10279
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptor0.05743
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.13534
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.64359
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.836
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.44085
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.54364
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.77857
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor16.74364
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.43854
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.69654
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor26.61062
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor6.99629
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor4.97916
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor43.35426
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor11.97546
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor0.66975
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.01754
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.02786
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor1.06442
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.27985
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.19917
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.57895
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.12121
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom descriptor0.06887
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.24793
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor350.083746688
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.512820512820513
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.450191468347174
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.839708471224332
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.067913976239044
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor0.92
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor1.52
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor2.08
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.549808531652826
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor1.02551672797197
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.055317825025728
RDKit1Dfr_anilineNumber of anilinesConstitutional descriptor2
RDKit1Dfr_Ar_NNumber of aromatic nitrogensConstitutional descriptor1
RDKit1Dfr_ArNNumber of N functional groups attached to aromaticsConstitutional descriptor1
RDKit1Dfr_benzeneNumber of benzene ringsConstitutional descriptor2
RDKit1Dfr_NH0Number of Tertiary aminesConstitutional descriptor2
RDKit1Dfr_NH1Number of Secondary aminesConstitutional descriptor1
RDKit1Dfr_NH2Number of Primary aminesConstitutional descriptor1
RDKit1Dfr_nitrileNumber of nitrilesConstitutional descriptor1
RDKit1Dfr_pyridineNumber of pyridine ringsConstitutional descriptor1
RDKit1Dfr_sulfonamdNumber of sulfonamidesConstitutional descriptor1
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor129.07
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.60250544619441
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.575435566207508
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.05964569954574
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.804336614880708
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.11487899310524
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.784781810340482
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.783118726244447
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.5712035548292
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.438458839300843
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.972444571194877
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.8602743279516
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.00499027791954
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.499609644139452
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.969366162111026
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor1.0971521812015
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.03061570831825
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.11787064225765
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor1.10748775449161
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.13794563602045
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.868920966105227
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.05451055178811
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.855218583762304
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.19716496298649
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor1.04166857674939
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor1.24451670184013
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.17692534942562
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.16553383740979
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.12841080702406
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor1.17171645023804
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.41435400264792
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.842831841681438
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor1.04726540560397
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.90550700206088
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.37853862712591
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.943426312194681
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.688420027054944
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.865630857296104
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.895792039620625
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor1.07790689749862
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.07083270009406
PaDEL2DGATS6sGeary autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.791141941130615
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.910596195060906
PaDEL2DGATS7cGeary autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.942678565483063
PaDEL2DGATS7eGeary autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.49577475442054
PaDEL2DGATS7iGeary autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor1.07324598555124
PaDEL2DGATS7mGeary autocorrelation - lag 7 / weighted by massAuto correlation descriptor1.22802854422814
PaDEL2DGATS7pGeary autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.10525661640594
PaDEL2DGATS7sGeary autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor1.39015457736288
PaDEL2DGATS7vGeary autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor1.0516178486087
PaDEL2DGATS8cGeary autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor1.07626085304337
PaDEL2DGATS8eGeary autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.52221756168151
PaDEL2DGATS8iGeary autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor1.15673861281652
PaDEL2DGATS8mGeary autocorrelation - lag 8 / weighted by massAuto correlation descriptor1.28234461229941
PaDEL2DGATS8pGeary autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor1.14978306011244
PaDEL2DGATS8sGeary autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor1.48500294961944
PaDEL2DGATS8vGeary autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor1.14630658379872
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor13.1029457611638
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor7.35184409315105
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.782266543624128
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor6.5
PaDEL2DGGI10Topological charge index of order 10Topological Charge descriptor0.0826446280991736
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor3.33333333333333
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor1.75
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor1.18666666666667
PaDEL2DGGI5Topological charge index of order 5Topological Charge descriptor0.993055555555555
PaDEL2DGGI6Topological charge index of order 6Topological Charge descriptor0.566530612244898
PaDEL2DGGI7Topological charge index of order 7Topological Charge descriptor0.298611111111111
PaDEL2DGGI8Topological charge index of order 8Topological Charge descriptor0.217435122197027
PaDEL2DGGI9Topological charge index of order 9Topological Charge descriptor0.178125
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor12.5643760866759
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor-5.46302695303682
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor2558.56529535036
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor50.5822626555036
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor13.6772515641548
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor5262.03834001459
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor72.5399086021935
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor17.3934073981194
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor2710.96220667472
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor52.0669012586184
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor13.9435862598448
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-3.37
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor20
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor6
Pybel1DHBDNumber of Hydrogen Bond Donors (JoelLib)Constitutional descriptor2
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor25
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor336.291
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor1.4111149216103
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor0.109631364406797
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.73766840002204
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor3.1094436775242
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor3.84812663411839
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor4.82386375732379
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor5.13155606501609
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor5.08027401373404
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.000718108271978
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor471963.939893315
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.240740740740741
PaDEL2DJGI10Mean topological charge index of order 10Topological Charge descriptor0.00550964187327824
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.0877192982456139
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.0460526315789474
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.035959595959596
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge descriptor0.0354662698412698
PaDEL2DJGI6Mean topological charge index of order 6Topological Charge descriptor0.0209826152683296
PaDEL2DJGI7Mean topological charge index of order 7Topological Charge descriptor0.0124421296296296
PaDEL2DJGI8Mean topological charge index of order 8Topological Charge descriptor0.0108717561098513
PaDEL2DJGI9Mean topological charge index of order 9Topological Charge descriptor0.011875
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.52956425763664
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor16.4864645134854
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor6.62879890286899
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor3.76144323194929
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.58649822417027
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.579929815846921
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor19.7530864197531
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor8.79224376731302
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor5.25848800362155
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.666740857520815
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.633600266473522
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.590266409463378
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.585060646157767
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.651374810905287
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor13.3437547233089
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor13.4268512049188
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor13.8797209535422
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor12.9024409376089
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor13.5197954725277
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor13.1611630213441
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor13.2505782893801
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor3.41229655067045
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor3.4647683215151
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor3.03735894390109
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.86236254616103
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor3.4060223450811
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor3.33239318979274
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.81713321944761
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.66609764416429
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.75799687626116
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.927140861699772
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.30793545146339
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.67485907454005
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.70058307676588
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.19501410043103
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor145.173290081473
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor5.01576496291544
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.6319577060621
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.52923096863808
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor4.73828
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.00020512820513
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.657418316450877
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0523864519490717
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.0225198369994018
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.194032631046025
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.0329336858316315
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.225294294791201
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.0771442637027642
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.281594119512558
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.399331975682351
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.0382980363091472
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor-0.00307389722820277
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.0499281377096261
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.238418947827515
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.101876058332768
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.174149152633236
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.129236112274481
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.119449534788749
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.0871010822099989
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.102709312874371
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.0494339869816539
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.105901649002213
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.141466495751114
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0378611269395252
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.0559264299163688
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.163700042587509
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.129804942263851
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.0288633734756054
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.163367152035644
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.255156669985007
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.222974889515699
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.09203343674791
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.0138567184913561
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.0957012637377039
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.215749477221762
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.0672280307977061
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.232621437050391
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.128582465613457
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.0317744274343664
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.071666417592593
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.0449171271650467
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.161697659514232
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.148756857524042
PaDEL2DMATS7cMoran autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.0364452529292265
PaDEL2DMATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.261630738585058
PaDEL2DMATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-0.131067150965798
PaDEL2DMATS7mMoran autocorrelation - lag 7 / weighted by massAuto correlation descriptor-0.164834401847913
PaDEL2DMATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.052869037732774
PaDEL2DMATS7sMoran autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor-0.150000788173426
PaDEL2DMATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-0.0814095647422588
PaDEL2DMATS8cMoran autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.00183531450488678
PaDEL2DMATS8eMoran autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.301489686591286
PaDEL2DMATS8iMoran autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.167192995988052
PaDEL2DMATS8mMoran autocorrelation - lag 8 / weighted by massAuto correlation descriptor-0.278510453392817
PaDEL2DMATS8pMoran autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-0.176331992414493
PaDEL2DMATS8sMoran autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor-0.204382160689779
PaDEL2DMATS8vMoran autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-0.206361275354989
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor12.4162279385277
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.383627034258039
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 descriptor5.7871010271109
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 descriptor4.66749028043265
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptor12.5643760866759
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 descriptor5.56437608667587
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 descriptor5.41622793852772
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.82853789496872
PaDEL2DmaxdsNMaximum atom-type E-State: =N-Electrotopological State Atom Type descriptor3.9635188001181
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptor0.9131338100999
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor12.4162279385277
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor12.5643760866759
PaDEL2DmaxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.57327860683251
PaDEL2DmaxHBint2Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor5.54386376353621
PaDEL2DmaxHBint4Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor2.45834329543628
PaDEL2DmaxHBint6Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptor7.20288801868924
PaDEL2DmaxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.589866005738259
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.589866005738259
PaDEL2DmaxHsNH2Maximum atom-type H E-State: -NH2Electrotopological State Atom Type descriptor0.57327860683251
PaDEL2DmaxHssNHMaximum atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.441236693751575
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.262546725231234
PaDEL2DmaxsNH2Maximum atom-type E-State: -NH2Electrotopological State Atom Type descriptor5.5714842628668
PaDEL2DmaxssNHMaximum atom-type E-State: -NH-Electrotopological State Atom Type descriptor2.5428941484001
PaDEL2DmaxtNMaximum atom-type E-State: #NElectrotopological State Atom Type descriptor8.83154098521929
PaDEL2DmaxtsCMaximum atom-type E-State: #C-Electrotopological State Atom Type descriptor2.06527156268588
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2.06527156268588
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor2.5261
PaDEL2DMDEC.22Molecular distance edge between all secondary carbons MDE descriptor14.7209835818628
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor18.8747100170135
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor3.2116997487562
PaDEL2DMDEN.11Molecular distance edge between all primary nitrogensMDE descriptor0.0666666666666667
PaDEL2DMDEN.12Molecular distance edge between all primary and secondary nitrogens MDE descriptor0.687786243531569
PaDEL2DMDEN.22Molecular distance edge between all secondary nitroqens MDE descriptor0.5
PaDEL2DMDEO.11Molecular distance edge between all primary oxygens MDE descriptor0.5
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor2.57296296296296
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.50493032396745
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor19.2793621444772
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor33.1937178047157
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor41.2814464776682
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor45.6470264575478
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor45.957126467394
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor45.9054431324196
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.119555093642396
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.262546725231234
PaDEL2DminddssSMinimum atom-type E-State: >S==Electrotopological State Atom Type descriptor-5.46302695303682
PaDEL2DmindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptor12.5643760866759
PaDEL2DmindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.56385033504234
PaDEL2DmindsNMinimum atom-type E-State: =N-Electrotopological State Atom Type descriptor3.9635188001181
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor0.228962883823995
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-3.75082361376598
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2.5428941484001
PaDEL2DminHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.441236693751575
PaDEL2DminHBint2Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor5.54386376353621
PaDEL2DminHBint4Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor1.45778681471735
PaDEL2DminHBint6Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptor7.20288801868924
PaDEL2DminHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.524856741307634
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.524856741307634
PaDEL2DminHsNH2Minimum atom-type H E-State: -NH2Electrotopological State Atom Type descriptor0.57327860683251
PaDEL2DminHssNHMinimum atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.441236693751575
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.383627034258039
PaDEL2DminsNH2Minimum atom-type E-State: -NH2Electrotopological State Atom Type descriptor5.5714842628668
PaDEL2DminssNHMinimum atom-type E-State: -NH-Electrotopological State Atom Type descriptor2.5428941484001
PaDEL2DmintNMinimum atom-type E-State: #NElectrotopological State Atom Type descriptor8.83154098521929
PaDEL2DmintsCMinimum atom-type E-State: #C-Electrotopological State Atom Type descriptor2.06527156268588
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor0.228962883823995
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.606
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor1.51
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor1.53
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor3.399
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor14.614
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor3.824
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor2.67
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor3.00328
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor96.0509
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor350.403
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor7.86399925886398
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor5874.01147312583
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.13587953734264
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor4.36329782793599
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor5171.33312117578
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor3.84133852621714
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor1346.23207142027
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.741579947796715
PaDEL2DMPC10Molecular path count of order 10Path Count descriptor94
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor38
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor47
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor57
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor69
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor74
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor79
PaDEL2DMPC8Molecular path count of order 8Path Count descriptor77
PaDEL2DMPC9Molecular path count of order 9Path Count descriptor80
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor0.988637506284565
Pybel2DMRmolar refractivityMolecular property descriptor95.9061
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.01552841429025
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.703623124416122
Pybel2DMWMolecular weightPaDEL Weight descriptor350.39436
PaDEL2DMWMolecular weightPaDEL Weight descriptor350.083746688
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor11.773588282798
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor4.87519732320115
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor5.70711026474888
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor6.58063913728495
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor7.42714413340862
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor8.30474226964077
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor9.15683410445304
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor10.0367501590409
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor10.892117550468
PaDEL2Dn6HeteroRingNumber of 6-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2Dn6RingNumber of 6-membered ringsRing Count descriptor3
PaDEL2DnAtomNumber of atomsAtom Count descriptor39
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor4
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor25
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor27
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor41
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor11
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor11
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor12
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor29
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor29
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor15
PaDEL2DnBondsTNumber of triple bondsPaDEL Bond Count descriptor1
PaDEL2DnCNumber of carbon atomsAtom Count descriptor18
PaDEL2DnddssSCount of atom-type E-State: >S==Electrotopological State Atom Type descriptor1
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptor2
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type descriptor11
PaDEL2DndsNCount of atom-type E-State: =N-Electrotopological State Atom Type descriptor1
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor6
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor14
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor4
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor6
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor6
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor6
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor6
PaDEL2DnHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor2
PaDEL2DnHBDonNumber of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)PaDEL HBond Donor Count descriptor2
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 descriptor3
PaDEL2DnHBint2Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor2
PaDEL2DnHBint4Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor2
PaDEL2DnHBint6Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptor2
PaDEL2DnHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor11
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor25
PaDEL2DnHeteroRingNumber of rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
RDKit1DNHOHCountNumber of NHs or OHsConstitutional descriptor3
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor11
PaDEL2DnHsNH2Count of atom-type H E-State: -NH2Electrotopological State Atom Type descriptor1
PaDEL2DnHssNHCount of atom-type H E-State: -NH-Electrotopological State Atom Type descriptor1
PaDEL2DnNNumber of nitrogen atomsAtom Count descriptor4
PaDEL2DnONumber of oxygen atomsAtom Count descriptor2
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor6
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.216655667781897
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.879415696225807
PaDEL2DnRingNumber of ringsRing Count descriptor3
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor4
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor5
PaDEL2DnSNumber of sulphur atomsAtom Count descriptor1
PaDEL2DnsNH2Count of atom-type E-State: -NH2Electrotopological State Atom Type descriptor1
PaDEL2DnssNHCount of atom-type E-State: -NH-Electrotopological State Atom Type descriptor1
PaDEL2DnT6HeteroRingNumber of 6-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor3
PaDEL2DntNCount of atom-type E-State: #NElectrotopological State Atom Type descriptor1
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor3
PaDEL2DntsCCount of atom-type E-State: #C-Electrotopological State Atom Type descriptor1
RDKit1DNumAromaticCarbocyclesThe number of aromatic carbocycles for a moleculeConstitutional descriptor2
RDKit1DNumAromaticHeterocyclesThe number of aromatic heterocycles for a moleculeConstitutional descriptor1
RDKit1DNumAromaticRingsThe number of aromatic rings for a moleculeConstitutional descriptor3
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor5
RDKit1DNumHDonorsNumber of Hydrogen Bond DonorsConstitutional descriptor2
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor7
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor4
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor124
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor18
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.724332149446847
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.719953210564614
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.77782723834721
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.755733510982348
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.726844272975585
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.723373764105178
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.767583207270191
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.185227932193608
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.185782283490528
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.170215275012488
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.167656903618078
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.183112817067359
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.183157506769691
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.163191681499975
RDKit3DPBFPlane of Best FitGeometrical descriptor0.741872559019149
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor5.73366747716219
RDKit2DPEOE_VSA10MOE Charge VSA Descriptor 10MOE-type descriptor11.6357255556701
RDKit2DPEOE_VSA13MOE Charge VSA Descriptor 13MOE-type descriptor10.0232911534076
RDKit2DPEOE_VSA2MOE Charge VSA Descriptor 2MOE-type descriptor4.72209486445209
RDKit2DPEOE_VSA3MOE Charge VSA Descriptor 3MOE-type descriptor13.4017755052761
RDKit2DPEOE_VSA4MOE Charge VSA Descriptor 4MOE-type descriptor5.26189155473849
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor30.331835342308
RDKit2DPEOE_VSA7MOE Charge VSA Descriptor 7MOE-type descriptor47.5251053941637
RDKit2DPEOE_VSA9MOE Charge VSA Descriptor 9MOE-type descriptor16.528156280007
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.466666666666667
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor3.71357206670431
PaDEL2DpiPC10Conventional bond order ID number of order 10Path Count descriptor7.2868764117507
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor4.27666611901606
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor4.78749174278205
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor5.24174701505964
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor5.73657229747919
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor5.98896141688986
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor6.37842618365159
PaDEL2DpiPC8Conventional bond order ID number of order 8Path Count descriptor6.53524127101366
PaDEL2DpiPC9Conventional bond order ID number of order 9Path Count descriptor6.83195356556585
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor1224.62827757717
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor4970.8246286337
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor5652.4174516864
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor324.871253640941
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-605.958048785576
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-49.0086999683093
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor396.757823057621
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor740.042689545342
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor39.9189509982886
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.751591789626367
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor7.2143928035982
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor4.19708269839361
PaDEL3DRDF100eRadial distribution function - 100 / weighted by relative Sanderson electronegativitiesRDF descriptor2.87958640324054
PaDEL3DRDF100iRadial distribution function - 100 / weighted by relative first ionization potentialRDF descriptor3.86952552665538
PaDEL3DRDF100mRadial distribution function - 100 / weighted by relative massRDF descriptor0.912204840172206
PaDEL3DRDF100pRadial distribution function - 100 / weighted by relative polarizabilitiesRDF descriptor1.13675479311741
PaDEL3DRDF100sRadial distribution function - 100 / weighted by relative I-stateRDF descriptor2.37599795170711
PaDEL3DRDF100uRadial distribution function - 100 / unweightedRDF descriptor2.95135052713779
PaDEL3DRDF100vRadial distribution function - 100 / weighted by relative van der Waals volumesRDF descriptor0.940092257627813
PaDEL3DRDF105eRadial distribution function - 105 / weighted by relative Sanderson electronegativitiesRDF descriptor1.68993140899527
PaDEL3DRDF105iRadial distribution function - 105 / weighted by relative first ionization potentialRDF descriptor2.23500160070661
PaDEL3DRDF105mRadial distribution function - 105 / weighted by relative massRDF descriptor0.294500346667628
PaDEL3DRDF105pRadial distribution function - 105 / weighted by relative polarizabilitiesRDF descriptor0.628290985158155
PaDEL3DRDF105sRadial distribution function - 105 / weighted by relative I-stateRDF descriptor1.85442181935041
PaDEL3DRDF105uRadial distribution function - 105 / unweightedRDF descriptor1.6621921645181
PaDEL3DRDF105vRadial distribution function - 105 / weighted by relative van der Waals volumesRDF descriptor0.489375964563393
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor8.18960814110449
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor10.9079783798385
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.809647020839334
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor2.89485991726791
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor5.92348257565641
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor8.18711266110691
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor2.06555397868745
PaDEL3DRDF110eRadial distribution function - 110 / weighted by relative Sanderson electronegativitiesRDF descriptor0.64881426506869
PaDEL3DRDF110iRadial distribution function - 110 / weighted by relative first ionization potentialRDF descriptor0.82472573312384
PaDEL3DRDF110mRadial distribution function - 110 / weighted by relative massRDF descriptor0.228052006400272
PaDEL3DRDF110pRadial distribution function - 110 / weighted by relative polarizabilitiesRDF descriptor0.265489171773031
PaDEL3DRDF110sRadial distribution function - 110 / weighted by relative I-stateRDF descriptor0.759254144882797
PaDEL3DRDF110uRadial distribution function - 110 / unweightedRDF descriptor0.620920281193289
PaDEL3DRDF110vRadial distribution function - 110 / weighted by relative van der Waals volumesRDF descriptor0.235053342202905
PaDEL3DRDF115eRadial distribution function - 115 / weighted by relative Sanderson electronegativitiesRDF descriptor3.07245474255813
PaDEL3DRDF115iRadial distribution function - 115 / weighted by relative first ionization potentialRDF descriptor3.77795938126419
PaDEL3DRDF115mRadial distribution function - 115 / weighted by relative massRDF descriptor2.59689261732278
PaDEL3DRDF115pRadial distribution function - 115 / weighted by relative polarizabilitiesRDF descriptor1.50958045917885
PaDEL3DRDF115sRadial distribution function - 115 / weighted by relative I-stateRDF descriptor5.30541672823605
PaDEL3DRDF115uRadial distribution function - 115 / unweightedRDF descriptor2.82687247966056
PaDEL3DRDF115vRadial distribution function - 115 / weighted by relative van der Waals volumesRDF descriptor1.58220895929187
PaDEL3DRDF120eRadial distribution function - 120 / weighted by relative Sanderson electronegativitiesRDF descriptor5.08661727758685
PaDEL3DRDF120iRadial distribution function - 120 / weighted by relative first ionization potentialRDF descriptor6.28294246137513
PaDEL3DRDF120mRadial distribution function - 120 / weighted by relative massRDF descriptor2.80386493355955
PaDEL3DRDF120pRadial distribution function - 120 / weighted by relative polarizabilitiesRDF descriptor1.58368830332749
PaDEL3DRDF120sRadial distribution function - 120 / weighted by relative I-stateRDF descriptor15.808410743882
PaDEL3DRDF120uRadial distribution function - 120 / unweightedRDF descriptor4.31632168913702
PaDEL3DRDF120vRadial distribution function - 120 / weighted by relative van der Waals volumesRDF descriptor1.63972755635796
PaDEL3DRDF125eRadial distribution function - 125 / weighted by relative Sanderson electronegativitiesRDF descriptor1.06005759672774
PaDEL3DRDF125iRadial distribution function - 125 / weighted by relative first ionization potentialRDF descriptor1.30538034869482
PaDEL3DRDF125mRadial distribution function - 125 / weighted by relative massRDF descriptor1.06559611064728
PaDEL3DRDF125pRadial distribution function - 125 / weighted by relative polarizabilitiesRDF descriptor0.339948502778838
PaDEL3DRDF125sRadial distribution function - 125 / weighted by relative I-stateRDF descriptor5.11892498656656
PaDEL3DRDF125uRadial distribution function - 125 / unweightedRDF descriptor0.783539157669257
PaDEL3DRDF125vRadial distribution function - 125 / weighted by relative van der Waals volumesRDF descriptor0.450150114346739
PaDEL3DRDF130eRadial distribution function - 130 / weighted by relative Sanderson electronegativitiesRDF descriptor1.19233652870447
PaDEL3DRDF130iRadial distribution function - 130 / weighted by relative first ionization potentialRDF descriptor1.69280686911907
PaDEL3DRDF130mRadial distribution function - 130 / weighted by relative massRDF descriptor0.106286312678924
PaDEL3DRDF130pRadial distribution function - 130 / weighted by relative polarizabilitiesRDF descriptor0.285614848139238
PaDEL3DRDF130sRadial distribution function - 130 / weighted by relative I-stateRDF descriptor1.77373231450731
PaDEL3DRDF130uRadial distribution function - 130 / unweightedRDF descriptor1.08600045189368
PaDEL3DRDF130vRadial distribution function - 130 / weighted by relative van der Waals volumesRDF descriptor0.223002447101849
PaDEL3DRDF135eRadial distribution function - 135 / weighted by relative Sanderson electronegativitiesRDF descriptor1.56252375153693e-07
PaDEL3DRDF135iRadial distribution function - 135 / weighted by relative first ionization potentialRDF descriptor2.21837616871659e-07
PaDEL3DRDF135mRadial distribution function - 135 / weighted by relative massRDF descriptor1.39285244629872e-08
PaDEL3DRDF135pRadial distribution function - 135 / weighted by relative polarizabilitiesRDF descriptor3.74290288861186e-08
PaDEL3DRDF135sRadial distribution function - 135 / weighted by relative I-stateRDF descriptor2.32442669735675e-07
PaDEL3DRDF135uRadial distribution function - 135 / unweightedRDF descriptor1.42317329039551e-07
PaDEL3DRDF135vRadial distribution function - 135 / weighted by relative van der Waals volumesRDF descriptor2.92238483931127e-08
PaDEL3DRDF140eRadial distribution function - 140 / weighted by relative Sanderson electronegativitiesRDF descriptor1.2377073128692e-35
PaDEL3DRDF140iRadial distribution function - 140 / weighted by relative first ionization potentialRDF descriptor1.75722154880178e-35
PaDEL3DRDF140mRadial distribution function - 140 / weighted by relative massRDF descriptor1.10330717010604e-36
PaDEL3DRDF140pRadial distribution function - 140 / weighted by relative polarizabilitiesRDF descriptor2.96483062867839e-36
PaDEL3DRDF140sRadial distribution function - 140 / weighted by relative I-stateRDF descriptor1.8412263613382e-35
PaDEL3DRDF140uRadial distribution function - 140 / unweightedRDF descriptor1.12732493651378e-35
PaDEL3DRDF140vRadial distribution function - 140 / weighted by relative van der Waals volumesRDF descriptor2.31488134697206e-36
PaDEL3DRDF145eRadial distribution function - 145 / weighted by relative Sanderson electronegativitiesRDF descriptor1.89097296529445e-85
PaDEL3DRDF145iRadial distribution function - 145 / weighted by relative first ionization potentialRDF descriptor2.68468838170964e-85
PaDEL3DRDF145mRadial distribution function - 145 / weighted by relative massRDF descriptor1.68563602185529e-86
PaDEL3DRDF145pRadial distribution function - 145 / weighted by relative polarizabilitiesRDF descriptor4.52967717586739e-86
PaDEL3DRDF145sRadial distribution function - 145 / weighted by relative I-stateRDF descriptor2.81303118764552e-85
PaDEL3DRDF145uRadial distribution function - 145 / unweightedRDF descriptor1.72233043780611e-85
PaDEL3DRDF145vRadial distribution function - 145 / weighted by relative van der Waals volumesRDF descriptor3.53668270315145e-86
PaDEL3DRDF150eRadial distribution function - 150 / weighted by relative Sanderson electronegativitiesRDF descriptor5.57222427246274e-157
PaDEL3DRDF150iRadial distribution function - 150 / weighted by relative first ionization potentialRDF descriptor7.91110504439799e-157
PaDEL3DRDF150mRadial distribution function - 150 / weighted by relative massRDF descriptor4.96714766837346e-158
PaDEL3DRDF150pRadial distribution function - 150 / weighted by relative polarizabilitiesRDF descriptor1.33478254681756e-157
PaDEL3DRDF150sRadial distribution function - 150 / weighted by relative I-stateRDF descriptor8.28929918654457e-157
PaDEL3DRDF150uRadial distribution function - 150 / unweightedRDF descriptor5.07527693250241e-157
PaDEL3DRDF150vRadial distribution function - 150 / weighted by relative van der Waals volumesRDF descriptor1.04217191700734e-157
PaDEL3DRDF155eRadial distribution function - 155 / weighted by relative Sanderson electronegativitiesRDF descriptor3.16699779031936e-250
PaDEL3DRDF155iRadial distribution function - 155 / weighted by relative first ionization potentialRDF descriptor4.49631080328351e-250
PaDEL3DRDF155mRadial distribution function - 155 / weighted by relative massRDF descriptor2.82309988269301e-251
PaDEL3DRDF155pRadial distribution function - 155 / weighted by relative polarizabilitiesRDF descriptor7.58629439453582e-251
PaDEL3DRDF155sRadial distribution function - 155 / weighted by relative I-stateRDF descriptor4.71125908137221e-250
PaDEL3DRDF155uRadial distribution function - 155 / unweightedRDF descriptor2.88455561810868e-250
PaDEL3DRDF155vRadial distribution function - 155 / weighted by relative van der Waals volumesRDF descriptor5.9232292113691e-251
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor10.5224482265399
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor10.1670102801198
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor14.0953718713553
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor8.80683377542449
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor9.27053229526056
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor9.5659734691424
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor8.96781344477022
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor3.52863917839504
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor4.5305081229776
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.31553386758559
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor1.48346200299731
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor1.84413477509151
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor3.74088666352865
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor1.00481164544974
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor27.3213339057393
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor31.4724433314976
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor19.7168181133727
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor16.2129881198248
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor41.3912818495259
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor25.6738442914752
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor16.453366907837
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor5.34305101125561
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor5.42023631663634
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor4.39203023669607
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor2.82376389333165
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor10.4541659826612
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor4.51343850406577
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor3.04690364062397
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor20.2101667702902
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor25.2445160783369
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor7.85668692449882
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor8.64968861171379
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor22.3137882419577
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor19.2778275631995
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor7.83431374402949
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor16.7164910905382
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor20.1296961531512
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor8.18834185788777
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor10.0569978669752
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor10.312158295162
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor17.0975789593561
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor7.3685370747103
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor19.1978566062059
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor23.9320972456035
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor10.3844437016417
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor9.99834588716302
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor17.4658756620501
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor18.8801149549547
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor8.13118076433841
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor31.5930804648669
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor38.932070929712
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor12.8157749032523
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor15.3646438629663
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor29.4278449702633
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor31.4695598851741
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor13.5955097750621
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor11.0123042269252
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor14.8640566414588
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor3.67304327622767
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor4.36075297484663
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor7.80103628243744
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor10.8990318811491
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor3.53673441635532
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor15.0553561151321
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor18.7950727017408
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor8.0951300700012
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor8.06786829590744
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor12.8141439397824
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor15.0502093539087
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor6.96827950678345
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor16.0909865878242
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor17.8113105987078
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor10.0042661065377
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor10.3343158362351
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor16.9475771600959
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor15.6002797343149
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor9.59353759836933
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor14.6175398376285
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor17.495715251085
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor6.60958124031392
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor8.20754240172548
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor12.1706936537308
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor14.7155463543507
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor7.29505834774099
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor13.9764794765259
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor16.6836252586724
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor7.77285667349041
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor6.08844194989087
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor19.0678748042244
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor12.7894925184882
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor6.27449164956998
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor10.9607018204299
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor14.1506270386592
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor4.66694448299419
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor5.83869328865958
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor7.71539470976719
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor11.4154706415656
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor5.05535427203192
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor10.3871211245036
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor12.2074707130921
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor5.93294614916763
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor5.89915412422601
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor11.7355523635078
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor10.1183549534087
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor5.70770757442676
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor11.9049475579291
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor13.7254282753414
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor7.86338694229881
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor6.56933611850901
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor17.1010777554422
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor11.1192198881815
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor6.53577241174122
PaDEL3DRDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor9.91204554426368
PaDEL3DRDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor12.4598467859271
PaDEL3DRDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor4.10927724310179
PaDEL3DRDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor4.50546319935195
PaDEL3DRDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor9.07722052084316
PaDEL3DRDF95uRadial distribution function - 095 / unweightedRDF descriptor9.69414696229596
PaDEL3DRDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor4.1009527545871
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.729909892973609
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor3
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.153771203285225
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor2.71283252870757
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.148148148148148
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.185185185185185
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.131962826073162
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor2.66653639784374
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.270090107026391
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor39.008
Pybel1DsbondsNumber of single bondsConstitutional descriptor20
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor2.22507114134137
PaDEL2DSC.4Simple cluster, order 4ChiCluster descriptor0.204124145231932
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor0.431795045862671
PaDEL2DSC.6Simple cluster, order 6ChiCluster descriptor0.102062072615966
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor0.25
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor0.339076175062696
PaDEL2DSddssSSum of atom-type E-State: >S==Electrotopological State Atom Type descriptor-5.46302695303682
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptor25.1287521733517
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type descriptor18.5629433014248
PaDEL2DSdsNSum of atom-type E-State: =N-Electrotopological State Atom Type descriptor3.9635188001181
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor3.1206957930442
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor33.2431305846186
PaDEL2DSHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type descriptor1.01451530058408
PaDEL2DSHBint2Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2Electrotopological State Atom Type descriptor11.0877275270724
PaDEL2DSHBint4Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4Electrotopological State Atom Type descriptor3.91613011015363
PaDEL2DSHBint6Sum of E-State descriptors of strength for potential hydrogen bonds of path length 6Electrotopological State Atom Type descriptor14.4057760373785
PaDEL2DSHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor6.02307210264689
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor6.02307210264689
PaDEL2DSHsNH2Sum of atom-type H E-State: -NH2Electrotopological State Atom Type descriptor0.57327860683251
PaDEL2DSHssNHSum of atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.441236693751575
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor292.692282634731
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.328767486005275
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.588307861685036
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.728066942641643
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.91267675714606
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.97089225238202
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.961189669842693
RDKit2DSlogP_VSA1MOE logP VSA Descriptor 1MOE-type descriptor10.4557623416143
RDKit2DSlogP_VSA10MOE logP VSA Descriptor 10MOE-type descriptor11.6357255556701
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor13.4017755052761
RDKit2DSlogP_VSA3MOE logP VSA Descriptor 3MOE-type descriptor10.0232911534076
RDKit2DSlogP_VSA4MOE logP VSA Descriptor 4MOE-type descriptor11.3311128675308
RDKit2DSlogP_VSA5MOE logP VSA Descriptor 5MOE-type descriptor5.563451491697
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor71.6255212285955
RDKit2DSlogP_VSA8MOE logP VSA Descriptor 8MOE-type descriptor11.126902983394
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.12939767704566
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.16036621831721
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor1.69389057455903
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-3.81317787037129
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-1.87440476190503
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-1.91770859391843
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.69642857142848
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor8.41779698432894
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor21.6590167090776
RDKit2DSMR_VSA2MOE MR VSA Descriptor 2MOE-type descriptor5.26189155473849
RDKit2DSMR_VSA3MOE MR VSA Descriptor 3MOE-type descriptor4.98397852094721
RDKit2DSMR_VSA5MOE MR VSA Descriptor 5MOE-type descriptor4.89548347551778
RDKit2DSMR_VSA6MOE MR VSA Descriptor 6MOE-type descriptor10.4557623416143
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor72.2934892447747
RDKit2DSMR_VSA9MOE MR VSA Descriptor 9MOE-type descriptor17.1961242961863
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor28.9216179640719
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor17.8635965517494
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor11.9754949753917
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor11.1312658871626
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor8.87221124803271
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor7.09576500367964
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor5.3017211425713
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor3.76416673190762
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptor2.57314425198452
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor212.945358491592
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor214.349226792916
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor188.245875035083
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor245.451222004308
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor450.819447162033
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor245.018134248085
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor188.238557723817
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor281.198223158327
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor415.80468938698
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor213.713348911983
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor215.138275821371
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor189.262209379818
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor243.408936317499
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor449.69480430489
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor243.867509091734
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor189.256414866674
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor4.19093622114218
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor6.13517378178882
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor7.21372346644408
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor216.440230670901
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor294.696566958708
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor164.607981730888
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor166.40564041999
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor144.019567713416
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor182.104510530137
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor379.719669317887
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor185.147379731581
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor144.018865565515
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor38.556862745098
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.144529801639583
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor11.2479289263331
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor16.6321875754792
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor8.54853395647934
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor8.60553103285485
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor7.57048837519272
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor9.73635745269996
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor17.9877921721956
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor9.75470036366937
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor7.57025659466696
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor140.599111579164
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor207.90234469349
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor106.449256670091
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor107.198931425712
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor93.9220374280152
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor119.377997095277
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor223.500428606892
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor120.431573246261
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor93.9200026743643
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor4.04216062994565
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor4.01857926836492
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor4.72432981775412
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor4.06828676175187
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor4.80997204318738
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.95407198924328
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.86584592014339
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.88405238544799
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.85250694695661
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.82586585150047
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor4.39424444171634
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.79008919823871
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.74861730557216
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.77512832176234
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor3.72412436814809
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.6535036427768
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor3.86725630167824
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.65525698596836
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.52105801994167
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.51565642152228
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor3.55868183105767
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.46746158978999
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor3.80774050281967
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.40374469967424
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.13483405889793
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.18078700183299
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor3.11108790966321
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.00542697936597
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor3.65217391304348
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.01102201513005
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.97009804460872
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.05841964336993
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor2.86942291263789
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.77157174887559
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor3.52730469732611
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.77232567543732
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.81246073808834
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.87510601410326
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor2.68795767096104
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.70923567916222
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor3.22923420246406
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.69112853769179
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.79335338119448
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.86006252152217
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor2.66879779126872
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.67561104127333
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor2.84444673693421
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.65720626082671
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.9581084829311
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.96139874560963
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.99858738256589
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.00185614195874
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor2.03670961919694
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.04018270749613
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.80699573142371
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.80228760280998
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.84184441980876
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.90859312593686
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.85321832392686
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.9196315113153
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.7097081640828
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.68035463383958
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.78519694608503
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.79613423192901
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.71931469281543
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.81777960333185
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.38785594269137
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.4122458461206
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.23442128400577
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.50085044453554
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor1.43198316565368
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.55163859543719
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.06019820092706
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.02566146676374
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.16802671709164
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.2281955823052
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.988101941332727
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.21981915144805
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.892140053089808
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.825956552620598
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor1.10763814838777
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.17125338520316
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.916000992659844
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.18287103027317
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.833962933192699
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.77693786425013
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor1.10387905485858
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.988742871710112
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.913800117950146
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.03299471403892
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.804357948588363
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.74440532662775
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor1.05264904339007
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.973548796822914
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.823362361663443
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.01520603617335
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor10.0976141547798
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor4.00733318523247
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor5.33271879326537
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor6.85540879860993
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor8.45765547870004
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor39.6056081573198
PaDEL2DSsNH2Sum of atom-type E-State: -NH2Electrotopological State Atom Type descriptor5.5714842628668
PaDEL2DSssNHSum of atom-type E-State: -NH-Electrotopological State Atom Type descriptor2.5428941484001
PaDEL2DStNSum of atom-type E-State: #NElectrotopological State Atom Type descriptor8.83154098521929
PaDEL2DStsCSum of atom-type E-State: #C-Electrotopological State Atom Type descriptor2.06527156268588
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor64.3240740740741
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor27.4413018522288
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor23.7489106571549
Pybel1DtbondsNumber of triple bondsConstitutional descriptor1
PaDEL3DTDB10e3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor61.955656942758
PaDEL3DTDB10i3D topological distance based autocorrelation - lag 10 / weighted by first ionization potentialAuto correlation 3D descriptor1272.54139618262
PaDEL3DTDB10m3D topological distance based autocorrelation - lag 10 / weighted by massAuto correlation 3D descriptor706.166065825011
PaDEL3DTDB10p3D topological distance based autocorrelation - lag 10 / weighted by polarizabilitiesAuto correlation 3D descriptor11.9900104223065
PaDEL3DTDB10r3D topological distance based autocorrelation - lag 10 / weighted by covalent radiusAuto correlation 3D descriptor2.82828728484297
PaDEL3DTDB10s3D topological distance based autocorrelation - lag 10 / weighted by I-stateAuto correlation 3D descriptor30.4313202239651
PaDEL3DTDB10u3D topological distance based autocorrelation - lag 10 / unweightedAuto correlation 3D descriptor8.0511579768782
PaDEL3DTDB10v3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumesAuto correlation 3D descriptor1693.01780190326
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor10.2680340698966
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor185.32681406567
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor192.451578765019
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor2.89780042792337
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.630992271741127
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor4.38384917913031
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.299357648865
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor415.465330343653
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor18.5380966232508
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor343.209602964973
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor273.835711683798
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor4.60552844775347
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor1.02113074766093
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor11.0151584525942
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.33416555682543
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor652.785547709037
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor25.017743006233
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor487.179893813832
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor303.278816801628
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor5.47828545866706
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor1.23463137808418
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor12.1919717198096
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.19476907482507
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor751.172858800379
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor32.3171088028662
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor640.874669855352
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor343.010839404671
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor6.30737876287278
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor1.46198667318016
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor17.691441875742
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor4.08756821156611
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor855.832608364531
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor38.6510292141573
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor787.056455002591
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor368.340732755706
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor7.11218163804247
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor1.64578342782424
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor18.4227161103984
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.9252226056278
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor962.881177802467
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor43.6657715125195
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor886.670950136897
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor451.171912580869
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor8.51514889093553
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor1.92415324990616
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor22.5130037907573
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor5.64826442486663
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor1143.17660901656
PaDEL3DTDB7e3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor49.8514063970358
PaDEL3DTDB7i3D topological distance based autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation 3D descriptor979.148158209118
PaDEL3DTDB7m3D topological distance based autocorrelation - lag 7 / weighted by massAuto correlation 3D descriptor536.064473943134
PaDEL3DTDB7p3D topological distance based autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation 3D descriptor9.86092679178161
PaDEL3DTDB7r3D topological distance based autocorrelation - lag 7 / weighted by covalent radiusAuto correlation 3D descriptor2.2701901627342
PaDEL3DTDB7s3D topological distance based autocorrelation - lag 7 / weighted by I-stateAuto correlation 3D descriptor27.0341481517462
PaDEL3DTDB7u3D topological distance based autocorrelation - lag 7 / unweightedAuto correlation 3D descriptor6.28860795430088
PaDEL3DTDB7v3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation 3D descriptor1349.09385382283
PaDEL3DTDB8e3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor55.3348821032714
PaDEL3DTDB8i3D topological distance based autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation 3D descriptor1095.92896441043
PaDEL3DTDB8m3D topological distance based autocorrelation - lag 8 / weighted by massAuto correlation 3D descriptor544.850166999112
PaDEL3DTDB8p3D topological distance based autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation 3D descriptor10.1515107686048
PaDEL3DTDB8r3D topological distance based autocorrelation - lag 8 / weighted by covalent radiusAuto correlation 3D descriptor2.4423595647096
PaDEL3DTDB8s3D topological distance based autocorrelation - lag 8 / weighted by I-stateAuto correlation 3D descriptor32.0336052287108
PaDEL3DTDB8u3D topological distance based autocorrelation - lag 8 / unweightedAuto correlation 3D descriptor6.90664260008126
PaDEL3DTDB8v3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation 3D descriptor1408.12831529616
PaDEL3DTDB9e3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor59.5356204494731
PaDEL3DTDB9i3D topological distance based autocorrelation - lag 9 / weighted by first ionization potentialAuto correlation 3D descriptor1247.78109356639
PaDEL3DTDB9m3D topological distance based autocorrelation - lag 9 / weighted by massAuto correlation 3D descriptor493.369397440028
PaDEL3DTDB9p3D topological distance based autocorrelation - lag 9 / weighted by polarizabilitiesAuto correlation 3D descriptor9.86018267807782
PaDEL3DTDB9r3D topological distance based autocorrelation - lag 9 / weighted by covalent radiusAuto correlation 3D descriptor2.37051714034474
PaDEL3DTDB9s3D topological distance based autocorrelation - lag 9 / weighted by I-stateAuto correlation 3D descriptor28.6273704664424
PaDEL3DTDB9u3D topological distance based autocorrelation - lag 9 / unweightedAuto correlation 3D descriptor7.56890635997163
PaDEL3DTDB9v3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumesAuto correlation 3D descriptor1341.30073187522
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor18.4221489181436
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor526.724202139692
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor18.6496164026951
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor67.7690676008596
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor121.268303423444
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor150.076938730617
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor188.130686535628
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor200.130686535628
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor198.130686535628
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor17.8442207591431
PaDEL2DtopoDiameterTopological diameterTopological descriptor15
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor116.72
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor8
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor0.875
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor17.0727389352333
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor667
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor8.47907586930311
RDKit2DTPSATopological polar surface areaMolecular property descriptor108.87
PaDEL2DTPSATopological polar surface areaMolecular property descriptor194.90487455887
Pybel2DTPSATopological polar surface areaMolecular property descriptor117.25
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor18.6006768921489
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor10.3165239261406
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor18.1941392879027
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor17.2627256092587
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor126.754123225044
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 descriptor301.19027844659
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor5.64385618977472
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor0.718003956973462
PaDEL2DVC.4Valence cluster, order 4ChiCluster descriptor0.0254995858900877
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor0.0864181510931619
PaDEL2DVC.6Valence cluster, order 6ChiCluster descriptor0.00849986196336256
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor0.0770721297011523
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor0.081847277541189
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor167.734385830223
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.0780995269768078
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0177113742775519
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.0653989476392255
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.0756921333626576
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.232965854109261
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.209852930930518
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.312221862176954
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.1701343296456
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.233059428602853
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.00312398107907231
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.000708454971102075
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.00261595790556902
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.00302768533450631
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.00931863416437044
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.00839411723722073
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.0124888744870781
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.00680537318582399
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.0093223771441141
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-6.37442819697455
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-10.0838705780993
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-6.81812277947947
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-6.45270260632423
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-3.64215846260766
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-3.90337080627951
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-2.91010311790282
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-4.42791744892354
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-3.64115449889238
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor176.649606835
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor114.772552647277
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor122.927518630517
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor13.2511170635653
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor7.70792472781889
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor5.68653538563153
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor3.86353131713755
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor2.51849727272316
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor1.64804851965562
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor0.935468298874104
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptor0.551952453199894
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor1.25089520597187
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor1.45769531688858
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor1.47108342696221
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor544.475719166518
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor258.557783358226
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor373.822362514686
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor622.803525532126
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor259.58761680544
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor493.141959687078
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor155.535133564956
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor533.624289719894
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor259.582832124112
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor21.7790287666607
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor10.342311334329
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor14.9528945005874
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor24.912141021285
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor10.3835046722176
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor19.7256783874831
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor6.22140534259826
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor21.3449715887957
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor10.3833132849645
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor15.7495583711994
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor13.8877980056733
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor14.8094517951098
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor16.0855777518029
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor13.8977357065864
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor15.5019927081914
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor12.6171791135583
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor15.6992300350749
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor13.8976896265241
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor170.122887680116
RDKit2DVSA_EState1VSA EState Descriptor 1MOE-type descriptor27.2272018773074
RDKit2DVSA_EState2VSA EState Descriptor 2MOE-type descriptor4.04603685672346
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor8.82664352577637
RDKit2DVSA_EState4VSA EState Descriptor 4MOE-type descriptor7.87512442787553
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor0.395863588805509
RDKit2DVSA_EState6VSA EState Descriptor 6MOE-type descriptor20.2966200039444
RDKit2DVSA_EState9VSA EState Descriptor 9MOE-type descriptor-3.75082361376598
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor164.685433595796
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor118.400767959549
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor234.436542810817
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-437.276947263197
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-35.3661029083279
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor1690
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor38
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor286.311981526003
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor534.036322774126
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor28.8066757516702
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor50.686484784129
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor2.02745939136516
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor19.5229485931914
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor4.98866530552983
PaDEL2DWTPT.5Sum of path lengths starting from nitrogensPaDEL Weighted Path descriptor11.0456179821318
PaDEL2DXLogPXLogPXLogP descriptor0.447
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor130
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor78.1499829706673
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor56.6923934437409
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor38.223253887931
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor28.3351719461691
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor27.1924428307384
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor27.3609249958082
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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.