1,2,3,4,7,8,9-Heptachlorodibenzofuran

1,2,3,4,7,8,9-Heptachlorodibenzofuran



ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.28979747619048
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor146.143676458336
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor513.574810333333
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor3.22959128118328
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor2.88007236121091
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor421.784478632328
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.34819817391304
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor136.098767927648
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor228.365143
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor2.84922279608696
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor2.89515118983718
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor411.299421664289
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.54466140540541
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor138.362003239508
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor248.822148351351
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor2.86389590864865
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor2.91930819708597
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor408.327602184144
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.14911740000001
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor145.261312061379
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor370.4890842
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor3.00369522991111
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor2.77651442022727
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor405.385402021401
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.32118628205129
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor147.13529420591
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor370.997515974359
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor2.92334517102564
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor2.7702976797627
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor397.34113908769
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.25591164285714
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor146.568690920668
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor381.378215107143
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor3.11331847714286
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor2.52044004616021
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor409.128778866566
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.34574031818182
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor149.819020500667
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor427.639119954546
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor3.24751845909091
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor2.16369455875629
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor400.282269802434
PaDEL2DAATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor10.4343557692308
PaDEL2DAATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor159.19943987836
PaDEL2DAATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor685.363030769231
PaDEL2DAATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor3.73175519076923
PaDEL2DAATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor1.93864678226818
PaDEL2DAATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor426.319420564217
PaDEL2DAATS8eAverage Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor12.075625
PaDEL2DAATS8iAverage Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor168.1594278169
PaDEL2DAATS8mAverage Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor1256.7025
PaDEL2DAATS8pAverage Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor4.7524
PaDEL2DAATS8sAverage Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor1.81085200426764
PaDEL2DAATS8vAverage Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor503.970958413091
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.0159950078232834
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.139748657596372
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor0.868290061666711
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor133.716566521542
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.163958313662086
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor0.219587260804845
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor13.3886799629132
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.0026912208098122
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00424651266883534
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.0266183638856191
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor3.56710414512483
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.00362194558983526
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.00568582049140523
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.0826524217209677
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.00254491498745735
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0242008210455351
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.185949895157967
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-9.17096669657405
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.00291117909687789
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.0176193265389163
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.136187024919039
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.00207736107015825
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0105150851095994
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.00313455158828979
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor6.61161137475435
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.0244930271472356
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.0246102481704634
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.26231545038208
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.00223970250783679
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0135764901447758
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.0120763033809427
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-11.8450464800279
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.0403484247491252
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.0475217904997774
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-1.88169185313989
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.00112503738618847
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00695892120181411
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.080446485858234
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-32.1452090708617
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.0420018515681662
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.0381612762973401
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-1.63018711051608
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.00270357289906051
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0369773653885798
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.178586234869651
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-36.9951856449187
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.0272506430056317
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.0114297154110337
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-2.31743745350625
PaDEL2DAATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.0019961584495501
PaDEL2DAATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00999771986743464
PaDEL2DAATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.204556892321709
PaDEL2DAATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-2.50128438601104
PaDEL2DAATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.0167696833275114
PaDEL2DAATSC7sAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.0543593255560075
PaDEL2DAATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-2.72999878278235
PaDEL2DAATSC8cAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.016057606059606
PaDEL2DAATSC8eAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.202585723356008
PaDEL2DAATSC8iAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor0.836504222341335
PaDEL2DAATSC8mAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor254.723120002267
PaDEL2DAATSC8pAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.184131182759294
PaDEL2DAATSC8sAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.0814647710427974
PaDEL2DAATSC8vAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor5.01980675467291
Pybel1DabondsNumber of aromatic bondsConstitutional descriptor15
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor25.9259020297825
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor25.0024795804887
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor3.9488
PaDEL2DALogp2Square of AlogPALOGP descriptor15.59302144
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor39.7145289730543
PaDEL2DAMRMolar refractivityALOGP descriptor92.7593
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor19.3230813529524
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor26.6282540453127
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor37.848793
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor22.5708536668354
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.738253326172949
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.424595986947704
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.262343535647114
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.169945204411824
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.0966387582192725
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.0582461120814523
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.0372830831118496
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptor0.0232893252117704
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.432805710710189
Pybel1DatomsNumber of atomsConstitutional descriptor21
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor195.085747
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor3069.01720562505
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor10785.071017
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor67.821416904849
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor60.4815195854291
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor8857.47405127888
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor192.008558
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor3130.2716623359
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor5252.398289
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor65.53212431
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor66.5884773662551
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor9459.88669827865
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor316.152472
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor5119.3941198618
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor9206.419489
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor105.96414862
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor108.014403292181
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor15108.1212808133
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor411.710283
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor6536.75904276205
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor16672.008789
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor135.166285346
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor124.943148910227
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor18242.343090963
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor363.526265
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor5738.27647403049
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor14468.903123
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor114.01046167
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor108.041609510745
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor15496.3044244199
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor259.165526
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor4103.92334577869
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor10678.590023
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor87.17291736
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor70.5723212924859
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor11455.6058082639
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor205.606287
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor3296.01845101468
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor9408.060639
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor71.4454061
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor47.6012802926383
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor8806.20993565355
PaDEL2DATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor135.646625
PaDEL2DATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor2069.59271841868
PaDEL2DATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor8909.7194
PaDEL2DATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor48.51281748
PaDEL2DATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor25.2024081694864
PaDEL2DATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor5542.15246733482
PaDEL2DATS8eBroto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor36.226875
PaDEL2DATS8iBroto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor504.4782834507
PaDEL2DATS8mBroto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor3770.1075
PaDEL2DATS8pBroto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor14.2572
PaDEL2DATS8sBroto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor5.43255601280293
PaDEL2DATS8vBroto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor1511.91287523927
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.335895164288952
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.93472180952381
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor18.2340912950009
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor2808.04789695238
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor3.44312458690381
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor4.61133247690175
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor281.162279221176
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.0618980786256805
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0976697913832128
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.61222236936924
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor82.0433953378711
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.083304748566211
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.13077387130232
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-1.90100569958226
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.0941618545359219
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.895430378684799
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-6.88014612084478
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-339.32576777324
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.107713626584482
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.651915081939902
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-5.03891992200445
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.0934812481571211
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.473178829931972
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.14105482147304
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor297.522511863946
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.1021862216256
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-1.10746116767085
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor56.8041952671938
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.0873483978056349
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.529483115646256
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.470975831856765
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-461.956812721089
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-1.57358856521588
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-1.85334982949132
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-73.3859822724557
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.0315010468132772
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.194849793650795
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-2.25250160403055
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-900.065853984128
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-1.17605184390865
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-1.06851573632552
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-45.6452390944502
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.0594786037793312
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.813502038548755
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-3.92889716713232
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-813.894084188211
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.599514146123898
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.251453739042742
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-50.9836239771375
PaDEL2DATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.0259500598441513
PaDEL2DATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.12997035827665
PaDEL2DATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor2.65923960018222
PaDEL2DATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-32.5166970181435
PaDEL2DATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.218005883257648
PaDEL2DATSC7sCentered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.706671232228098
PaDEL2DATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-35.4899841761706
PaDEL2DATSC8cCentered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.0481728181788179
PaDEL2DATSC8eCentered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.607757170068024
PaDEL2DATSC8iCentered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor2.50951266702401
PaDEL2DATSC8mCentered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor764.169360006802
PaDEL2DATSC8pCentered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.552393548277883
PaDEL2DATSC8sCentered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.244394313128392
PaDEL2DATSC8vCentered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor15.0594202640187
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor23.075854384755
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor23.53052562255
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.721142624642363
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.350192069375017
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.188474073421366
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.112672192830231
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.0503696521772317
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.025480962746285
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.0142144962210629
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptor0.00766318778847589
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor2.68643284572597
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.262775059860599
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.306367068212588
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor12.4975777979624
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor7.00900109611864
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor34.9748567111001
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 descriptor881.250310341071
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.289828727152214
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.479678962639287
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.606094373693452
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.75951382599072
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.806122327468151
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.825726787702478
Pybel1DbondsNumber of bondsConstitutional descriptor23
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor5.949207
PaDEL2DC2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types descriptor10
PaDEL2DC3SP2Doubly bound carbon bound to three other carbons PaDEL Carbon Types descriptor2
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor14.765066523459
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 descriptor9.13134987071808
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor14.4228524928473
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor9.3411117128495
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor5.05847421518578
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor7.70422552625038
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 descriptor3.92160560495183
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor6.5965925697478
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 descriptor2.81213737785123
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor5.85895402717199
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 descriptor1.92743459035059
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.57624530458345
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor2.98433497443129
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor2.06204613851459
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor1.44792247412222
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.702613690579213
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.476190476190477
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor0.380952380952381
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor3.82842
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor72.683
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.24781492281488
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 descriptor7.22436885865457
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 descriptor31.9317964222726
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.18899198305167
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor2.0362634002474
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.30691767734916
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor-258.962676895114
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor943.489937166469
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor97.1134944069059
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.06584377040953
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.09171952364692
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.14260870765616
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.569566497159682
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.544991003357355
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.897326397572472
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.633470549854126
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.505027498467864
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.517973484280678
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.566674507285445
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.545935802078853
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.528214514153896
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.80256669676647
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.517772555467643
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.46523052597147
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.473943834111847
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.452380829471506
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.132312623576348
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.115786465540418
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.336370305908457
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.155674572027387
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.095585745970197
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.099802205254399
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.123553370899204
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor273
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.967571233917338
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor70.9872502095338
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor206.769736051344
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor56.0983958704161
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor57.6880537874669
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor49.4982542669289
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor63.9479483108136
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor62.515470379242
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor61.7693467096975
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor49.6958641710509
RDKit2DEState_VSA2MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor40.7414533378315
RDKit2DEState_VSA3MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor16.3554685705718
RDKit2DEState_VSA5MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor6.06636706846161
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor85.623730168681
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor11.33336
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.56667
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor22.25
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor9
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor13.25
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor1.1125
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.45
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.6625
PaDEL2DETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom descriptor0.06667
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-4.25
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.2125
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.50317
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.23492
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.26825
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.13507
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.94603
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.97833
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.44286
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.71111
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.97833
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor22.23668
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.57295
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.83095
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor13.40152
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor4.21062
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor5.13043
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor35.6382
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor9.34105
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor1.11183
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.02865
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.04155
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.67008
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.21053
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.25652
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.57922
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.44118
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.48529
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor405.784708412
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.619047619047619
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.664198857717161
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.794691098441874
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.087206096225758
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor0.6
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor1.15
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor1.8
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.335801142282839
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.40177452207005
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.035946205424216
RDKit1Dfr_benzeneNumber of benzene ringsConstitutional descriptor2
RDKit1Dfr_bicyclicBicyclicConstitutional descriptor3
RDKit1Dfr_furanNumber of furan ringsConstitutional descriptor1
RDKit1Dfr_halogenNumber of halogensConstitutional descriptor7
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor104.08
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.04092456774651
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.79893966254824
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.882000842061254
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.61911822434116
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.547274932539043
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.81704913289695
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.49251623985867
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor1.06990110059607
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.993276337222136
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.09654158742751
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.769714549180902
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.680395862075567
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.891576170900767
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.612317487391861
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor1.13566973997864
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.04404504980148
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.98266156309603
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.861433468330947
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.86453159295712
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor1.33250912089953
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.847323385298314
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.952444492119474
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.926095204680676
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor1.03122494047829
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor1.03506745830143
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.36376964326208
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.60320012998205
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.20472955820964
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.861741569870492
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.01389227969008
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor1.03784213313886
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor1.25614466506367
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.21793567961993
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.976280545963352
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1.14793689399374
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.964272372265195
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.23662054132352
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor1.16438696789403
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor1.49040377318751
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.28234995096428
PaDEL2DGATS6sGeary autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.297141436112781
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor1.71636936473756
PaDEL2DGATS7cGeary autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.990684581807779
PaDEL2DGATS7eGeary autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.2445221015476
PaDEL2DGATS7iGeary autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.771408142941703
PaDEL2DGATS7mGeary autocorrelation - lag 7 / weighted by massAuto correlation descriptor1.55290553383872
PaDEL2DGATS7pGeary autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.37178414876478
PaDEL2DGATS7sGeary autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.142989940677529
PaDEL2DGATS7vGeary autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor1.61538579116158
PaDEL2DGATS8cGeary autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor8.83394560006618e-05
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor10.1268885907765
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor5.8476981086578
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.731773494904464
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor4.5
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor3.55555555555556
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor2.63194444444444
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor2.30722222222222
PaDEL2DGGI5Topological charge index of order 5Topological Charge descriptor1.04944444444444
PaDEL2DGGI6Topological charge index of order 6Topological Charge descriptor0.52734693877551
PaDEL2DGGI7Topological charge index of order 7Topological Charge descriptor0.23093820861678
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor6.39846536351166
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor0.940621028246689
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor2141.65344384894
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor46.2780017270511
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor12.8899054571149
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor6308.19277644203
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor79.4241322045261
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor18.4771500469372
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor2151.85516329775
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor46.3880929042976
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor12.9103399727187
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor0.27
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor1
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor1
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor20
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor408.302
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.448183683967414
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor-0.240754458161865
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.40798244834747
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor2.33027128426417
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor2.94439494865654
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor3.68970373219955
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor3.91612694658828
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor4.01136504182638
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.000514758678731
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor38391.0293363207
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.204545454545455
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.101587301587302
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.0641937669376694
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.0659206349206349
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge descriptor0.0419777777777778
PaDEL2DJGI6Mean topological charge index of order 6Topological Charge descriptor0.029297052154195
PaDEL2DJGI7Mean topological charge index of order 7Topological Charge descriptor0.0209943826015255
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.528516370524559
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor15.1766788398656
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor5.17068272387606
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor1.99442735543827
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.605491609139348
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.603360428837155
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor14.9173553719008
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor5.02530612244898
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor2.03698224852071
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.611316655860468
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.627563797337884
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.610905893410682
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.611829713134973
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.630960037704127
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor8.51370987312787
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor8.3305791200775
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor10.6407156027181
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor8.96818805058291
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor8.01925063697506
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor8.12141193411857
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor8.48241710438494
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor3.01856017888769
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.97626927503944
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor3.69067506470119
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.94091463136842
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.79194544193903
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor2.81825603253491
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.74884655169831
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.019662775076635
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.018434217461251
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.030918508734331
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.021292837694175
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.016792166365409
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor0.017151910761491
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.019023915886707
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor147.711925035216
PaDEL2DLipinskiFailuresNumber failures of the Lipinski's Rule Of 5Rule Of Five descriptor1
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor0.312754447278911
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.55210570923519
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.55210570923519
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor8.1598
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.05733333333333
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.168253797656458
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0303867868348353
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.0306560734261133
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.0266766058830128
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.0220906491957461
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.0258932165307095
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.00617330625199169
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.159106829804284
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.173173907082764
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.214156424641128
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor-0.0685851195191779
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.0177556052624312
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.0802383821098582
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.0101718037398966
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.129875589503263
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0752428344604891
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.00361002817684325
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.0494449681647279
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.149385698109307
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.112075026940362
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.0942822932416576
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.140025096116335
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0971493420994998
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.0139081441952265
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.0885832383238742
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.246089532442266
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.216414150463909
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.140543493335579
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.070336782489771
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0497959788774012
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.0926493223978797
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.240398104042576
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.256173966601845
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.173786385227763
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.121758613622233
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.169026044183924
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.264599073970209
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.205675779044216
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor-0.276668677691172
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.166204704092008
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.05205090390554
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-0.173089315744762
PaDEL2DMATS7cMoran autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.124798841713873
PaDEL2DMATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0715407220319102
PaDEL2DMATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.235585896179735
PaDEL2DMATS7mMoran autocorrelation - lag 7 / weighted by massAuto correlation descriptor-0.0187058675755639
PaDEL2DMATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.102280164713534
PaDEL2DMATS7sMoran autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.247552273099843
PaDEL2DMATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-0.203903505823165
PaDEL2DMATS8cMoran autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor1.00391361085997
PaDEL2DMATS8eMoran autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.44964343014389
PaDEL2DMATS8iMoran autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor0.963392602623642
PaDEL2DMATS8mMoran autocorrelation - lag 8 / weighted by massAuto correlation descriptor1.90494810499962
PaDEL2DMATS8pMoran autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor1.12303657342307
PaDEL2DMATS8sMoran autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.370990424235939
PaDEL2DMATS8vMoran autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor0.374929176631143
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor6.21797304106828
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.454257358036506
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 descriptor0.445192043895748
PaDEL2DMAXDN2Maximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor1.55721686822877
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 descriptor2.89846536351166
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 descriptor2.12952160493827
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type descriptor2.38458763752415
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptor1.77619583018393
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor6.21797304106828
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor6.39846536351166
PaDEL2DmaxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.448183683967414
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.448183683967414
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.156699567527117
PaDEL2DmaxsClMaximum atom-type E-State: -ClElectrotopological State Atom Type descriptor1.02570445256292
PaDEL2DmaxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptor6.39846536351166
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2.38458763752415
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor2.1311
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor4.16855054488325
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor22.3695974017131
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor1.66265432098765
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.21737961220416
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor27.567179986764
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor38.6346460177643
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor46.0041299904728
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor69.053551367719
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor74.7838016159632
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor75.9266587588203
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.109449798437894
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.156699567527117
PaDEL2DmindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type descriptor2.38458763752415
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor1.22147462277092
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.109449798437894
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor0.940621028246689
PaDEL2DminHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.448183683967414
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.448183683967414
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.454257358036506
PaDEL2DminsClMinimum atom-type E-State: -ClElectrotopological State Atom Type descriptor0.940621028246689
PaDEL2DminssOMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptor6.39846536351166
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.22147462277092
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.003
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.186
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.159
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor2.812
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor12.2
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor1.763
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.9
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor8.1598
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor88.79
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor409.31
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor7.14620475931854
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor5732.17812831995
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.33201491590665
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor3.94302535234184
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor4303.38884337363
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor2.96019609484476
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor1453.75127373084
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor1.04844006273168
PaDEL2DMPC10Molecular path count of order 10Path Count descriptor106
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor35
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor52
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor71
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor95
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor115
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor127
PaDEL2DMPC8Molecular path count of order 8Path Count descriptor141
PaDEL2DMPC9Molecular path count of order 9Path Count descriptor129
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor1.08982259570495
Pybel2DMRmolar refractivityMolecular property descriptor88.79
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.1015676481809
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.981985916858093
Pybel2DMWMolecular weightPaDEL Weight descriptor409.30674
PaDEL2DMWMolecular weightPaDEL Weight descriptor405.784708412
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor12.288274558902
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor4.74493212836325
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor5.66642668811243
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor6.60800062529609
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor7.54802896993501
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor8.49515206053936
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor9.44057869576626
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor10.3900717119291
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor11.3377979687565
PaDEL2Dn5HeteroRingNumber of 5-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2Dn5RingNumber of 5-membered ringsRing Count descriptor1
PaDEL2Dn6RingNumber of 6-membered ringsRing Count descriptor2
PaDEL2DnAtomNumber of atomsAtom Count descriptor21
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor13
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor22
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor23
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor6
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor6
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor6
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor17
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor17
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor16
PaDEL2DnCNumber of carbon atomsAtom Count descriptor12
PaDEL2DnClNumber of chlorine atomsAtom Count descriptor7
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type descriptor1
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor11
PaDEL2DnF9HeteroRingNumber of 9-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor2
PaDEL2DnF9RingNumber of 9-membered fused ringsRing Count descriptor2
PaDEL2DnFG12HeteroRingNumber of >12-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnFG12RingNumber of >12-membered fused ringsRing Count descriptor1
PaDEL2DnFRingNumber of fused ringsRing Count descriptor3
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor1
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor8
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor1
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor20
PaDEL2DnHeteroRingNumber of rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor1
PaDEL2DnONumber of oxygen atomsAtom Count descriptor1
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor1
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.252598312139412
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.751778145820919
PaDEL2DnRingNumber of ringsRing Count descriptor3
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor7
PaDEL2DnsClCount of atom-type E-State: -ClElectrotopological State Atom Type descriptor7
PaDEL2DnssOCount of atom-type E-State: -O-Electrotopological State Atom Type descriptor1
PaDEL2DnT5HeteroRingNumber of 5-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnT5RingNumber of 5-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor2
PaDEL2DnT9HeteroRingNumber of 9-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor2
PaDEL2DnT9RingNumber of 9-membered rings (includes counts from fused rings)Ring Count descriptor2
PaDEL2DnTG12HeteroRingNumber of >12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnTG12RingNumber of >12-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor6
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 descriptor1
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor8
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor104
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor12
PaDEL2DnXNumber of halogen atoms (F, Cl, Br, I, At, Uus)Atom Count descriptor7
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.736994406092899
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.73557361922477
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.740877770573645
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.751709198225256
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.740603928940455
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.741219808756649
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.753973358469418
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.261303473978692
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.26279867592301
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.25696947610827
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.246506046385946
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.257845259774473
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.257214781667088
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.244335670009631
RDKit3DPBFPlane of Best FitGeometrical descriptor0.058889319294642
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor4.41715093705335
RDKit2DPEOE_VSA10MOE Charge VSA Descriptor 10MOE-type descriptor10.6056534553836
RDKit2DPEOE_VSA11MOE Charge VSA Descriptor 11MOE-type descriptor5.58302014164224
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor81.2065792316276
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor6.06636706846161
RDKit2DPEOE_VSA9MOE Charge VSA Descriptor 9MOE-type descriptor40.9082483113775
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.375
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor3.36729582998647
PaDEL2DpiPC10Conventional bond order ID number of order 10Path Count descriptor7.26473017792987
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor4.07753744390572
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor4.70953020131233
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor5.29330482472449
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor5.84354441703136
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor6.24804287450843
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor6.5694814204143
PaDEL2DpiPC8Conventional bond order ID number of order 8Path Count descriptor6.9555926083963
PaDEL2DpiPC9Conventional bond order ID number of order 9Path Count descriptor7.14282740116162
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor1460.44773382804
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor4346.55592155994
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor5781.70028714207
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor523.763431050763
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-626.664938533605
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-68.7676042152966
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor264.800754155649
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor316.824998632864
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor28.3458901916092
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.269659349328996
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor6.27163198247536
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor3.76713932494902
PaDEL3DRDF100eRadial distribution function - 100 / weighted by relative Sanderson electronegativitiesRDF descriptor1.30790435116881
PaDEL3DRDF100iRadial distribution function - 100 / weighted by relative first ionization potentialRDF descriptor1.08315031654922
PaDEL3DRDF100mRadial distribution function - 100 / weighted by relative massRDF descriptor7.11445403200831
PaDEL3DRDF100pRadial distribution function - 100 / weighted by relative polarizabilitiesRDF descriptor1.3917059290756
PaDEL3DRDF100sRadial distribution function - 100 / weighted by relative I-stateRDF descriptor0.515104948636393
PaDEL3DRDF100uRadial distribution function - 100 / unweightedRDF descriptor0.816709171281655
PaDEL3DRDF100vRadial distribution function - 100 / weighted by relative van der Waals volumesRDF descriptor0.971856617989693
PaDEL3DRDF105eRadial distribution function - 105 / weighted by relative Sanderson electronegativitiesRDF descriptor1.44079714346265e-06
PaDEL3DRDF105iRadial distribution function - 105 / weighted by relative first ionization potentialRDF descriptor1.19320643029449e-06
PaDEL3DRDF105mRadial distribution function - 105 / weighted by relative massRDF descriptor7.83733538117945e-06
PaDEL3DRDF105pRadial distribution function - 105 / weighted by relative polarizabilitiesRDF descriptor1.53311358384903e-06
PaDEL3DRDF105sRadial distribution function - 105 / weighted by relative I-stateRDF descriptor5.67443435688209e-07
PaDEL3DRDF105uRadial distribution function - 105 / unweightedRDF descriptor8.99692886540811e-07
PaDEL3DRDF105vRadial distribution function - 105 / weighted by relative van der Waals volumesRDF descriptor1.07060446568855e-06
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor0.461739497141773
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor0.590744884526657
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.041059369645186
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor0.195316338704841
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor0.340756282591009
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor0.489171337021874
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor0.132526355962814
PaDEL3DRDF110eRadial distribution function - 110 / weighted by relative Sanderson electronegativitiesRDF descriptor1.25088727627134e-33
PaDEL3DRDF110iRadial distribution function - 110 / weighted by relative first ionization potentialRDF descriptor1.03593121932034e-33
PaDEL3DRDF110mRadial distribution function - 110 / weighted by relative massRDF descriptor6.80430493124636e-33
PaDEL3DRDF110pRadial distribution function - 110 / weighted by relative polarizabilitiesRDF descriptor1.33103558944224e-33
PaDEL3DRDF110sRadial distribution function - 110 / weighted by relative I-stateRDF descriptor4.92649348263006e-34
PaDEL3DRDF110uRadial distribution function - 110 / unweightedRDF descriptor7.81105368949469e-34
PaDEL3DRDF110vRadial distribution function - 110 / weighted by relative van der Waals volumesRDF descriptor9.29489283155152e-34
PaDEL3DRDF115eRadial distribution function - 115 / weighted by relative Sanderson electronegativitiesRDF descriptor2.09464011308976e-82
PaDEL3DRDF115iRadial distribution function - 115 / weighted by relative first ionization potentialRDF descriptor1.7346911488767e-82
PaDEL3DRDF115mRadial distribution function - 115 / weighted by relative massRDF descriptor1.1393968362335e-81
PaDEL3DRDF115pRadial distribution function - 115 / weighted by relative polarizabilitiesRDF descriptor2.22885034525766e-82
PaDEL3DRDF115sRadial distribution function - 115 / weighted by relative I-stateRDF descriptor8.2495290034062e-83
PaDEL3DRDF115uRadial distribution function - 115 / unweightedRDF descriptor1.30797927949859e-82
PaDEL3DRDF115vRadial distribution function - 115 / weighted by relative van der Waals volumesRDF descriptor1.55645162766969e-82
PaDEL3DRDF120eRadial distribution function - 120 / weighted by relative Sanderson electronegativitiesRDF descriptor6.76513647508929e-153
PaDEL3DRDF120iRadial distribution function - 120 / weighted by relative first ionization potentialRDF descriptor5.60259602159993e-153
PaDEL3DRDF120mRadial distribution function - 120 / weighted by relative massRDF descriptor3.67995201096118e-152
PaDEL3DRDF120pRadial distribution function - 120 / weighted by relative polarizabilitiesRDF descriptor7.19860021489611e-153
PaDEL3DRDF120sRadial distribution function - 120 / weighted by relative I-stateRDF descriptor2.6643808267821e-153
PaDEL3DRDF120uRadial distribution function - 120 / unweightedRDF descriptor4.22442894944107e-153
PaDEL3DRDF120vRadial distribution function - 120 / weighted by relative van der Waals volumesRDF descriptor5.02692926210045e-153
PaDEL3DRDF125eRadial distribution function - 125 / weighted by relative Sanderson electronegativitiesRDF descriptor4.21424337751495e-245
PaDEL3DRDF125iRadial distribution function - 125 / weighted by relative first ionization potentialRDF descriptor3.49005570957199e-245
PaDEL3DRDF125mRadial distribution function - 125 / weighted by relative massRDF descriptor2.29237258536773e-244
PaDEL3DRDF125pRadial distribution function - 125 / weighted by relative polarizabilitiesRDF descriptor4.48426331009135e-245
PaDEL3DRDF125sRadial distribution function - 125 / weighted by relative I-stateRDF descriptor1.65973728627493e-245
PaDEL3DRDF125uRadial distribution function - 125 / unweightedRDF descriptor2.63154657552263e-245
PaDEL3DRDF125vRadial distribution function - 125 / weighted by relative van der Waals volumesRDF descriptor3.13145247402615e-245
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor5.27948222567291
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor5.23878609948817
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor5.3460175106155
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor5.02698928706907
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor5.44366275149675
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor5.17028643766294
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor5.08864804956161
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor0.142875275546677
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor0.170336240084277
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.061954279573985
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor0.082393778093645
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor0.100623487422937
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor0.146321931106559
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.06745933556713
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor9.44705588879094
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor9.22493687521231
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor9.94433990806711
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor8.13142500865608
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor10.7856581149865
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor8.85291849495824
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor8.43356940257301
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor4.20511642547797
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor3.53651613801388
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor17.8490357921675
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor3.58661540270733
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor2.50186501982345
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor2.68124921391609
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor2.81353349850004
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor9.05299363965887
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor8.97505556940885
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor11.6891060040382
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor7.32069540119082
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor8.57776585289312
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor8.09846308088419
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor6.99523872256055
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor18.11669864582
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor16.9935360737432
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor37.6854967630108
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor17.1704990552085
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor12.3156271531069
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor14.6647994152101
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor14.5249267493686
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor11.786566836953
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor11.1246356370644
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor22.7859301661311
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor11.84084352088
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor8.44237499589545
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor10.0234053741889
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor10.347744390146
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor7.92175401986221
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor7.17379568091718
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor15.0353735067835
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor5.38326922178307
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor7.04212886071384
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor5.95310988826103
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor5.35242408664089
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor5.79087654862382
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor5.55288468805107
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor15.6344684856464
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor5.15257880153479
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor3.24454914343176
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor4.50121386454491
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor3.99114511284689
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor6.4523079119486
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor6.09900329779884
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor11.5854541131983
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor6.34487094892139
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor5.3216374663636
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor5.6168101781574
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor5.79776057768379
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor1.18821551635448
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor1.30521451755578
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor0.867159760971613
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor0.938015735862532
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor0.976359673716507
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor1.20253978868317
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor0.869236280682988
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor0.903853876555432
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor0.829920174197794
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor2.03362900674107
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor0.918998646376812
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor0.56081565913761
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor0.719836801386371
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor0.769071554718259
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor7.94208016311331
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor7.02101576746911
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor26.3613383793934
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor8.27463346802071
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor4.51826335027324
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor5.8577931858146
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor6.54612157376341
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor1.28803915456044
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor1.22423580054109
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor4.08891030296025
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor1.10692128753916
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor0.563405173972429
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor0.932932316455192
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor0.785636440826032
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor2.91206798527183
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor2.71443306136892
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor6.38665176124364
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor2.84453408980127
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor1.72441966446662
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor2.30479319078125
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor2.33730477718901
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor0.061788053081097
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor0.051170216839672
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor0.336101231667189
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor0.06574700951313
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor0.024334602055006
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor0.038582996978423
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor0.045912476892908
PaDEL3DRDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor8.1063785062738e-07
PaDEL3DRDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor6.71335517562244e-07
PaDEL3DRDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor4.40953172129186e-06
PaDEL3DRDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor8.62577987482826e-07
PaDEL3DRDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor3.19261548474073e-07
PaDEL3DRDF95uRadial distribution function - 095 / unweightedRDF descriptor5.06195553676217e-07
PaDEL3DRDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor6.02355790942297e-07
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.971469281133036
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor3
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.256006610800929
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor5.75971431943314
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.318181818181818
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.109101135466531
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor3.32815107561548
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.028530718866964
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor22.204
Pybel1DsbondsNumber of single bondsConstitutional descriptor8
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor1.91537445115161
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor0.925348201639398
PaDEL2DSCH.5Simple chain, order 5ChiChain descriptor0.0785674201318386
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor0.274036277243198
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor0.811585213553842
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type descriptor2.38458763752415
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor17.5607820329778
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor13.3077167492511
PaDEL2DSHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.448183683967414
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.448183683967414
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor151.564971856287
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.320555714176213
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.530533442819791
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.670351130222686
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.840035766327947
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.891585595858594
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.913268476686875
RDKit2DSlogP_VSA12MOE logP VSA Descriptor 12MOE-type descriptor81.2065792316276
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor10.483518005515
RDKit2DSlogP_VSA7MOE logP VSA Descriptor 7MOE-type descriptor35.1584331961893
RDKit2DSlogP_VSA8MOE logP VSA Descriptor 8MOE-type descriptor21.9384887122141
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.71698400885197
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.0947605740464
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor4.87755895004366
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.555320414559837
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-1.32890272316881
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.184025930105165
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.77941176470586
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor4.41715093705335
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor103.145067943842
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor41.2248002646509
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor22.0172413173653
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor14.765066523459
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor9.3411117128495
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor9.182023747649
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor8.83715062941487
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor6.86135183356835
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor5.53338064773797
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor4.2875545578627
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptor2.95774430189484
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor111.114306654709
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor114.909644895957
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor95.0588817676215
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor131.569269332356
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor127.047825724262
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor124.4857766206
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor95.5056502706724
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor141.974500419067
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor413.539472102688
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor112.316195460905
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor115.67597729779
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor98.5433257241182
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor131.902461581091
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor126.383374362678
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor124.596192178663
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor98.9274320733323
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor5.69875588182316
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor9.04749369128275
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor14.3139042688671
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor101.02056073584
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor234.22769531739
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor80.5131625120391
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor82.5339082869076
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor73.2781819918102
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor95.5224120314257
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor86.7740565603101
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor89.4571581986765
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor73.4918610568848
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor22.8862745098039
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.004995241788234
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor7.09872502095337
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor20.6769736051344
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor5.61580977304525
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor5.7837988648895
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor4.92716628620591
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor6.59512307905457
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor6.31916871813389
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor6.22980960893315
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.94637160366662
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor70.9872502095338
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor206.769736051344
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor56.0983958704161
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor57.6880537874669
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor49.4982542669289
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor63.9479483108136
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor62.515470379242
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor61.7693467096975
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor49.6958641710509
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor4.0276134619714
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor4.01601326896715
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor4.27429235144375
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.99339485399463
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor4.06217083199194
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.98663838757842
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.70142965007095
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.68970143182017
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor4.12720106487412
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.70221931807532
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor3.64564050282413
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.67308204647596
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.11945345831767
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.09051803427395
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor3.732819644358
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.05942076023048
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor3.1699724558254
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.04123234359893
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.9785641196157
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.95612793634536
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor3.60129849175899
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.97134645064562
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor2.89906759369754
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.92181329006102
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.88657078281606
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.87509216497073
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor3.53904117931182
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.87094384361449
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor2.79372467495308
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.82130589826917
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.33624783847831
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.30981087811504
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor3.31880195114005
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.34451129020474
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor2.22674810199211
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.29325189230607
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.87837125613636
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.80666842974657
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor3.24331049472595
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.82140285072228
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor2.01918788727239
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.68283511533311
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.74233131812522
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.67119520113685
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor3.20069114635969
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.77185238733682
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor1.40755857802096
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.59874504011381
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.86853968613462
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.87415003824234
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.81667311534033
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.87141506015939
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.91094745068339
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.88645627759843
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.71075071484265
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.72079522104253
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.64297859482454
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.75623477708024
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.74197924421278
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.76069126334941
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.92387772431224
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.934726439834213
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor0.892774379206029
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.00739091645826
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.00357590919216
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.999629441392922
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.889108925579374
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.908151129267985
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor0.755737865955466
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.940692025110912
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.934036235563502
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.967297542791785
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.737597707339663
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.75035105974484
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.624605758101459
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.751373383966063
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.826688697952253
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.784972407235673
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.574940366771814
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.599781694967874
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.445962218565245
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.674047154026473
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.589021542979162
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.689250661745929
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.483580125760068
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.454073490083941
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.250338486556227
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.214015165025459
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.227788808337859
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.111503291104347
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.568381864934046
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.541789829434218
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor1.20608627189426
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.514267924662306
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.254417721500605
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.403210815802404
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor10.3207165275645
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor3.80666248977032
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor5.22035582507832
PaDEL2DSRW5Self-returning walk count of order 5WalkCount descriptor2.39789527279837
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor6.83840520084734
PaDEL2DSRW7Self-returning walk count of order 7WalkCount descriptor4.84418708645859
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor8.55352512066363
PaDEL2DSRW9Self-returning walk count of order 9WalkCount descriptor7.09589322109753
PaDEL2DSsClSum of atom-type E-State: -ClElectrotopological State Atom Type descriptor6.90925138573948
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor23.132920611799
PaDEL2DSssOSum of atom-type E-State: -O-Electrotopological State Atom Type descriptor6.39846536351166
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor33.2530864197531
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor20.6217042540199
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor19.9453696705019
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor12.5232433580938
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor202.722938513466
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor362.015441963072
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor4.33793465359672
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.908800562729258
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor4.23361749229566
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.48429176205521
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor620.044889073977
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor21.544871388616
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor347.462572870286
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor647.484001030538
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor7.30048734113545
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor1.54384859979023
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor7.24496704846053
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.50693540797957
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor1034.23502903446
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor32.1416054651335
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor508.930224178956
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor1296.50072735963
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor10.6488399670231
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor2.28119352429831
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor9.72815230556052
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.50998322583663
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor1436.44918556975
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor43.6291294144127
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor685.253982368654
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor1797.75138259225
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor13.7056000963391
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor3.01037680741216
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor12.8594091669619
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor4.64136130019146
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor1857.24014952688
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor52.808376764776
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor836.898316837892
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor2118.90967246785
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor17.7483156430646
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor3.7708181667927
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor14.5169974771405
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor5.72506244615395
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor2343.95771369447
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor63.4696488218272
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor1014.94516629066
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor2892.01070130381
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor22.2045639945118
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor4.59925343635119
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor14.8200716062842
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor6.79494520692147
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor2746.64809449405
PaDEL3DTDB7e3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor85.7586172748915
PaDEL3DTDB7i3D topological distance based autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation 3D descriptor1308.43182133863
PaDEL3DTDB7m3D topological distance based autocorrelation - lag 7 / weighted by massAuto correlation 3D descriptor5616.95037833093
PaDEL3DTDB7p3D topological distance based autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation 3D descriptor30.6915655460627
PaDEL3DTDB7r3D topological distance based autocorrelation - lag 7 / weighted by covalent radiusAuto correlation 3D descriptor6.41413590907893
PaDEL3DTDB7s3D topological distance based autocorrelation - lag 7 / weighted by I-stateAuto correlation 3D descriptor15.972603458045
PaDEL3DTDB7u3D topological distance based autocorrelation - lag 7 / unweightedAuto correlation 3D descriptor8.22576920796419
PaDEL3DTDB7v3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation 3D descriptor3510.08157355968
PaDEL3DTDB8e3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor120.39174433888
PaDEL3DTDB8i3D topological distance based autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation 3D descriptor1676.51834517092
PaDEL3DTDB8m3D topological distance based autocorrelation - lag 8 / weighted by massAuto correlation 3D descriptor12529.0911311035
PaDEL3DTDB8p3D topological distance based autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation 3D descriptor47.38054765663
PaDEL3DTDB8r3D topological distance based autocorrelation - lag 8 / weighted by covalent radiusAuto correlation 3D descriptor9.96981475814957
PaDEL3DTDB8s3D topological distance based autocorrelation - lag 8 / weighted by I-stateAuto correlation 3D descriptor18.0538590369723
PaDEL3DTDB8u3D topological distance based autocorrelation - lag 8 / unweightedAuto correlation 3D descriptor9.96981475814957
PaDEL3DTDB8v3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation 3D descriptor5024.49709886562
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor11.5519328270922
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor766.065882129731
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor11.3252826125782
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor29.5676314152969
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor48.9356969695475
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor61.8322939217873
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor77.4837783761905
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor82.238665878354
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor84.238665878354
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor14.3623091761536
PaDEL2DtopoDiameterTopological diameterTopological descriptor8
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor9.23
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor5
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor0.6
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor11.9303955196455
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor913
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor8.65294711239386
Pybel2DTPSATopological polar surface areaMolecular property descriptor13.14
RDKit2DTPSATopological polar surface areaMolecular property descriptor13.14
PaDEL2DTPSATopological polar surface areaMolecular property descriptor22.4983030766807
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor10.8279882452795
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor10.5469454148087
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor10.956819877415
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor11.25028757197
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor118.5192634076
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 descriptor245.787846997595
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor5.32192809488736
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor1.24904008335462
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor0.557131374707171
PaDEL2DVCH.5Valence chain, order 5ChiChain descriptor0.0255155181539914
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor0.0866718644178827
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor0.273954170407314
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor37.9831513764225
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.0360831005733252
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0150059078930731
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.0345159617856536
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.0315867220675375
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.0518577341640633
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.0421947862532075
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.00402646712510479
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.0308990745568181
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.0512733609520536
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.00180415502866626
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.000750295394653655
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.00172579808928268
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.00157933610337687
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.00259288670820316
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.00210973931266037
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.00020132335625524
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.00154495372784091
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.00256366804760268
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-6.64386130282447
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-8.39862259176806
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-6.73266680297088
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-6.91003686885806
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-5.91850238244964
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-6.33091722815022
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-11.0297318627902
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-6.95405809028895
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-5.94116788272973
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor36.7848210412804
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor55.2910520072937
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor39.1202412486543
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor14.4228524928473
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor7.70422552625037
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor6.5965925697478
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor5.85895402717199
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor3.57624530458345
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor2.42069146089707
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor1.63466706542223
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptor0.973224849136438
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor3.58203179393966
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor4.76536017961347
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor6.49386077852026
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor491.432457729909
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor367.497007211768
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor214.379621510483
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor207.639148425521
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor226.59857280608
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor178.477170676896
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor184.786384206386
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor184.146461436135
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor226.182791295436
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor24.5716228864954
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor18.3748503605884
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor10.7189810755242
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor10.381957421276
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor11.329928640304
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor8.9238585338448
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor9.23931921031932
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor9.20732307180674
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor11.3091395647718
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor12.3946490189044
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor11.8134303499566
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor10.7354967515085
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor10.6716034194886
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor10.8463601005557
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor10.3689213953457
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor10.4384009559126
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor10.4314628540921
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor10.8426869668053
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor33.7748069348692
RDKit2DVSA_EState1VSA EState Descriptor 1MOE-type descriptor5.62952160493827
RDKit2DVSA_EState10VSA EState Descriptor 10MOE-type descriptor42.6141543839758
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor2.17079428067524
RDKit2DVSA_EState4VSA EState Descriptor 4MOE-type descriptor0.669290123456791
RDKit2DVSA_EState6VSA EState Descriptor 6MOE-type descriptor1.527350718065
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor34.4252509378148
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor35.2243912351157
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor413.02108324746
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-494.165526652178
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-54.2276697866324
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor689
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor41
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor208.812390942793
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor249.836846899947
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor22.3525538028968
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor40.348687410303
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor2.01743437051515
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor20.9148457297061
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor3.16287966866539
PaDEL2DXLogPXLogPXLogP descriptor5.534
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor114
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor97.9694891696906
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor95.9508921879907
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor87.3671597022348
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor60.959553701748
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor53.6792617392735
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor52.3122232119713
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DISCLAIMER

ExHuMId is a knowledgebase compiled through manual curation of published scientific literature wherein environmental contaminants were detected in human milk samples across India. We are not responsible for any errors in published scientific articles from where the human milk exposome specific to India was compiled. We are also not responsible for any omission of published scientific articles containing information on human milk exposome specific to India. Importantly, our primary goal to build this resource was to enable future research on human exposome studies specific to India. Hence, the views expressed in this work are solely based on our scientific understanding of the topic, and they do not necessarily reflect the views or policies of our employers or funders.