2,4-Dihydroxybenzophenone

ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.89486523076923
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor155.917577185384
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor102.057623692308
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.63967080955731
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor6.8034188034188
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor248.681903767064
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.83526918518518
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor141.870366874093
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor100.937049962963
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.96446335007407
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor4
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor293.309086034562
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.71974273170732
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor142.238289825663
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor93.2536969512196
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.84124725804878
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor3.92682926829268
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor270.27862041129
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.8071025925926
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor151.05871534447
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor75.5758873148149
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.49143606689342
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor4.09053497942387
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor216.559332106037
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.99619176923077
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor157.30698048736
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor69.8198147500001
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.28946956478446
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor5.32905982905983
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor187.317836960345
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.9662640952381
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor156.772341539192
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor64.4537295952381
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.34944116076774
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor4.27248677248677
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor194.444212481382
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.76168194594595
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor154.358524777977
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor60.9985338378378
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.36213451776746
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor4.42342342342342
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor187.793228687998
PaDEL2DAATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.53844247058824
PaDEL2DAATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor160.354771155701
PaDEL2DAATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor41.2873925588235
PaDEL2DAATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.12210400461153
PaDEL2DAATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor3.18627450980392
PaDEL2DAATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor145.080965366968
PaDEL2DAATS8eAverage Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.59589654545455
PaDEL2DAATS8iAverage Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor166.434560754286
PaDEL2DAATS8mAverage Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor31.5022415909091
PaDEL2DAATS8pAverage Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.918457867361045
PaDEL2DAATS8sAverage Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor3.16666666666667
PaDEL2DAATS8vAverage Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor114.783298005843
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.0208721694395141
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.10217824852071
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.37205710054636
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor34.1727000236686
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.237821184934675
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor2.59566074950691
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor48.9844376617593
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.00985904341867046
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.013344003506465
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.254596723855813
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-1.60926124019286
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.0420024183364509
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.453210607056761
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor5.25982048035749
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.000235547894651651
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.000898466156732579
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.234506358646487
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-1.79236879852794
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.0395868824475544
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.037186703227979
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-6.43558894488143
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.00235735717398582
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00801213456059611
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.255061692742452
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-1.32627585415297
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.0410224663426589
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.172742104366036
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-5.59386139985893
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.00619343342498034
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0167938106508876
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.0521872216894575
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor1.15073813757396
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.0104832706195991
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.411242603550295
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-1.92197459034951
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.00684982852009512
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.02919287855734
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.131415425948393
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-6.68306453832065
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.0198265873613602
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.78308443693059
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.274565567247535
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.00387148131767347
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0121390321445706
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.183448052570409
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-5.08888430225492
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.0373853915373606
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.296693142846989
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-10.0255899915978
PaDEL2DAATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.0011104964448802
PaDEL2DAATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00476181413156982
PaDEL2DAATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-0.16188331288216
PaDEL2DAATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-1.2263485010442
PaDEL2DAATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.0265073335906678
PaDEL2DAATSC7sAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor-0.0871137409598951
PaDEL2DAATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-3.95354115451711
PaDEL2DAATSC8cAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.000786383876201237
PaDEL2DAATSC8eAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0105577310381926
PaDEL2DAATSC8iAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.00112701831775864
PaDEL2DAATSC8mAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor1.13583637842927
PaDEL2DAATSC8pAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.00308386515021696
PaDEL2DAATSC8sAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor-0.178022831868986
PaDEL2DAATSC8vAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor2.27737075539289
Pybel1DabondsNumber of aromatic bondsConstitutional descriptor12
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor25.8261234180482
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor27.8835877860958
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor1.0256
PaDEL2DALogp2Square of AlogPALOGP descriptor1.05185536
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor15.5280717774506
PaDEL2DAMRMolar refractivityALOGP descriptor68.0284
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor8.23319208384615
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor17.5708056104089
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor31.95393
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor25.8118981962719
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.721475349715032
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.451855326491297
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.296372590981441
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.191951765441547
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.127984121579905
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.0797804903743866
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.0543365408252549
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptor0.0328843955326213
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.465995940035617
Pybel1DatomsNumber of atomsConstitutional descriptor26
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor205.266496
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor4053.85700681999
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor2653.498216
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor42.63144104849
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor176.888888888889
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor6465.72949794366
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor211.552268
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor3830.4999056005
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor2725.300349
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor53.040510452
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor108
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor7919.34532293316
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor316.509452
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor5831.7698828522
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor3823.401575
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor75.49113758
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor161
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor11081.4234368629
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor421.58354
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor8157.1706286014
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor4081.09791500001
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor80.5375476122449
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor220.888888888889
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor11694.203933726
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor415.801972
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor8179.96298534274
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor3630.630367
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor67.052417368792
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor277.111111111111
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor9740.52752193792
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor334.583092
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor6584.43834464605
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor2707.056643
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor56.676528752245
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor179.444444444444
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor8166.65692421805
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor287.182232
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor5711.26541678515
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor2256.945752
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor50.398977157396
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor163.666666666667
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor6948.34946145591
PaDEL2DATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor256.307044
PaDEL2DATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor5452.06221929384
PaDEL2DATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor1403.771347
PaDEL2DATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor38.151536156792
PaDEL2DATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor108.333333333333
PaDEL2DATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor4932.75282247692
PaDEL2DATS8eBroto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor167.109724
PaDEL2DATS8iBroto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor3661.56033659429
PaDEL2DATS8mBroto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor693.049315
PaDEL2DATS8pBroto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor20.206073081943
PaDEL2DATS8sBroto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor69.6666666666667
PaDEL2DATS8vBroto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor2525.23255612855
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.542676405427367
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.65663446153846
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor35.6734846142054
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor888.490200615385
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor6.18335080830154
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor67.4871794871795
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor1273.59537920574
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.266194172304103
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.360288094674556
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor6.87411154410696
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-43.4500534852074
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.13406529508417
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-12.2366863905326
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor142.015152969652
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.0096574636807177
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0368371124260357
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-9.61476070450597
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-73.4871207396454
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-1.62306218034973
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-1.52465483234714
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-263.859146740139
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.127297287395234
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.43265526627219
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-13.7733314080924
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-71.6188961242605
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-2.21521318250358
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-9.32807363576594
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-302.068515592382
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.322058538098978
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.873278153846155
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-2.71373552785179
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor59.8383831538462
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.545130072219155
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor21.3846153846154
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-99.9426786981745
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.287692797843995
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.22610089940828
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor5.51944788983249
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-280.688710609467
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.832716669177129
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-32.8895463510848
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-11.5317538243965
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.143244808753918
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.449144189349112
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-6.78757794510512
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-188.288719183432
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-1.38325948688234
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor10.9776462853386
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-370.94682968912
PaDEL2DATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.0377568791259267
PaDEL2DATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.161901680473374
PaDEL2DATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-5.50403263799343
PaDEL2DATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-41.6958490355028
PaDEL2DATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.901249342082706
PaDEL2DATSC7sCentered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor-2.96186719263643
PaDEL2DATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-134.420399253582
PaDEL2DATSC8cCentered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.0173004452764272
PaDEL2DATSC8eCentered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.232270082840237
PaDEL2DATSC8iCentered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.0247944029906901
PaDEL2DATSC8mCentered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor24.9884003254439
PaDEL2DATSC8pCentered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.0678450333047732
PaDEL2DATSC8sCentered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor-3.91650230111769
PaDEL2DATSC8vCentered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor50.1021566186437
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor25.833260756372
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor16.3825525446881
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.526342352186299
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.282356189115731
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.147678328334858
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.0779972033009048
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.0416306068232539
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.0229817287252117
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.0113571276407673
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptor0.00641550435287335
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor2.4232506846929
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.195458924723311
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.361005841826154
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor9.53404394450733
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor4.840279187139
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor15.9969244653648
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 descriptor517.955845249042
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.273156770282081
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.500562587631415
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.640349849381477
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.821791356057929
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.872858729633865
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.8369114816143
Pybel1DbondsNumber of bondsConstitutional descriptor27
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor11.89007
PaDEL2DC2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types descriptor11
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 descriptor11.5436055954405
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 descriptor8.42147763498079
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor8.42147763498079
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor7.68154055035206
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor4.80005521496743
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.80005521496743
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 descriptor3.39660155170173
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.39660155170173
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 descriptor2.26191889572624
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.26191889572624
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 descriptor1.45707123881389
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.45707123881389
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor3.31076479949505
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor2.15384615384615
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor1.44268365401257
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.519606730935652
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.259803365467826
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor0.442683654012575
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor3.03837
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor67.506
Pybel1DdbondsNumber of double bondsConstitutional descriptor1
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.32041005663847
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 descriptor23.195191484001
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 descriptor23.195191484001
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.51662564901777
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor0.751439317496198
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.807308889799975
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor127.575479810533
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor717.750364051547
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor73.722530871856
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.28508537946598
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.31751736103726
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.769924394244495
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.52870689730448
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.564532237788448
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.365789518134285
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.437643238978068
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.5278847008628
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.5403285586226
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.4074315280705
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.450730390679858
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.510257281055837
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.274491501152673
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.226398317048129
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.435699800859545
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.428396006058372
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.234605773896417
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.340972768654129
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.441836130173489
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.11115829820924
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.143267333773778
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.321500877743635
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.34879279635629
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.127887092277577
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor230
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.97278263326622
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor56.383942142423
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor100.675911185666
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor44.2251940635493
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor44.5939863271709
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor44.2214412987172
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor51.1860559798271
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor47.0531381681268
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor47.5035218749733
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor44.2178659194596
RDKit2DEState_VSA10MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor9.90106457891253
RDKit2DEState_VSA2MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor22.8457201046297
RDKit2DEState_VSA3MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor5.563451491697
RDKit2DEState_VSA4MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor6.06636706846161
RDKit2DEState_VSA5MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor12.1327341369232
RDKit2DEState_VSA6MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor24.2654682738464
RDKit2DEState_VSA7MOE-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 descriptor5.10652739484071
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor7.49999
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.46875
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor19.75
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor10.5
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor9.25
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor1.23438
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.65625
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.57813
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptor0.03125
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor1.25
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor0.07813
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.19549
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.10567
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.08982
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptor0.06042
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.15874
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.63462
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.84375
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.43913
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.52895
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.78333
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor9.46688
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.23249
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.40449
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor13.89912
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor4.45319
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor3.22832
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor23.366
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor7.68151
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor0.59168
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.01453
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.02528
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.8687
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.27832
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.20177
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.55555
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.13333
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.33333
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor214.06299418
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.5
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.37803755257031
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.518796790144959
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.073087170508168
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor0.9375
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor1.625
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor2.25
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.621962447429689
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.853545154769281
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.067870642218789
RDKit1Dfr_Ar_OHNumber of aromatic hydroxyl groupsConstitutional descriptor2
RDKit1Dfr_benzeneNumber of benzene ringsConstitutional descriptor2
RDKit1Dfr_C_ONumber of carbonyl OConstitutional descriptor1
RDKit1Dfr_C_O_noCOONumber of carbonyl O, excluding COOHConstitutional descriptor1
RDKit1Dfr_ketoneNumber of ketonesConstitutional descriptor1
RDKit1Dfr_phenolNumber of phenolsConstitutional descriptor2
RDKit1Dfr_phenol_noOrthoHbondNumber of phenolic OH excluding ortho intramolecular Hbond substituentsConstitutional descriptor2
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor49.03
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.26427703748205
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.85718451630985
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.784027510043822
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.763728314255083
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.774797761232923
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.85521501744906
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.752920914733071
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.66119814586282
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.616688015556943
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.12605274388784
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.780514608509182
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.11610596711771
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.624428546717078
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor1.01953195414806
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor1.02028713251929
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.988891814853859
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.14055956120899
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.93840155893039
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.12246677946114
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.978314148748545
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.04296278485175
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.861652859368612
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.07539077493305
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.998998497858311
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.989226635010129
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.991101997416233
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.16356382978723
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.974098258730611
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor1.42126487808879
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.50982023844849
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.870450916825711
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor1.19661444303071
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.866541036337461
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.62533320065615
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.932774859288576
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.731823228049629
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.799097312857291
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor1.08986368598093
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor1.1031053072554
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.11626871416653
PaDEL2DGATS6sGeary autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.770360976477998
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor1.16874417261116
PaDEL2DGATS7cGeary autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.875807912057032
PaDEL2DGATS7eGeary autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.863041866654898
PaDEL2DGATS7iGeary autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor1.0733453117783
PaDEL2DGATS7mGeary autocorrelation - lag 7 / weighted by massAuto correlation descriptor1.10024667538388
PaDEL2DGATS7pGeary autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.09508391299531
PaDEL2DGATS7sGeary autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.806253352404792
PaDEL2DGATS7vGeary autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor1.1418942053769
PaDEL2DGATS8cGeary autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor1.09961276094132
PaDEL2DGATS8eGeary autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.12195611247216
PaDEL2DGATS8iGeary autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor0.960755240404414
PaDEL2DGATS8mGeary autocorrelation - lag 8 / weighted by massAuto correlation descriptor1.14826598458078
PaDEL2DGATS8pGeary autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.975815916752782
PaDEL2DGATS8sGeary autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.968197361149488
PaDEL2DGATS8vGeary autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor1.04633356766089
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor10.2438438830353
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor5.67543079245972
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.804945608119317
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor3
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor2
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor1.375
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor0.844444444444445
PaDEL2DGGI5Topological charge index of order 5Topological Charge descriptor0.361111111111111
PaDEL2DGGI6Topological charge index of order 6Topological Charge descriptor0.182040816326531
PaDEL2DGGI7Topological charge index of order 7Topological Charge descriptor0.138888888888889
PaDEL2DGGI8Topological charge index of order 8Topological Charge descriptor0.037037037037037
PaDEL2DGGI9Topological charge index of order 9Topological Charge descriptor0.015625
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor11.9367970521542
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor-0.265648148148148
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor1356.58460295389
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor36.8318422421943
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor11.0700341641176
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor2717.90124018341
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor52.1334944175374
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor13.9554728853405
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor1471.76034707841
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor38.3635288663388
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor11.374850548011
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-2.29
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor13
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor3
Pybel1DHBDNumber of Hydrogen Bond Donors (JoelLib)Constitutional descriptor2
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor16
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor204.14
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.656666666666667
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor0.297120181405895
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.38967491864604
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor2.54659356429494
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor3.25775606412852
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor4.18083298720544
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor4.44063635267327
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor4.25775606412852
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.002505980543951
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor5164.44071788443
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.176470588235294
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.0869565217391305
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.0597826086956522
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.0444444444444445
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge descriptor0.0240740740740741
PaDEL2DJGI6Mean topological charge index of order 6Topological Charge descriptor0.0151700680272109
PaDEL2DJGI7Mean topological charge index of order 7Topological Charge descriptor0.0198412698412698
PaDEL2DJGI8Mean topological charge index of order 8Topological Charge descriptor0.0123456790123457
PaDEL2DJGI9Mean topological charge index of order 9Topological Charge descriptor0.015625
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.454710254069422
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor10.235362076049
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor4.06348950965962
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor1.88273007738314
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.633489728866189
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.630531783629436
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor12.4567474048443
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor5.55765595463138
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor3.02972651605232
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.668053887420365
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.68080910115919
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.633193882559633
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.638765718876715
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.680665372092259
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor8.59740562062812
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor8.88161608580624
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor7.15211129632027
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor7.80420729398532
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor8.59013962865957
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor8.68681680831008
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor7.53532869526039
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.4687147577437
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.50030218037256
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.22042720282798
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.12917003988333
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.47026944792784
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.42683241336802
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.13522657121751
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.31122879605956
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.40229189192868
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.8121121920741
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.980427471231509
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.31029247881151
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.32876162409113
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.902854194037178
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor92.6034290443934
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor3.50692832252037
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.82650231483742
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.82650231483742
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor2.3288
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.47235355420246
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.130595343917648
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.185558402601781
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor-0.0470920131882544
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.176613443196779
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.174603174603175
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.107377378029261
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.0112852617134146
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00879312544245141
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.170915888670454
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor-0.052450312597088
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.166456501587225
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.0143264882496849
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.13138027610564
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.11294260430461
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0784133088655573
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.185897287103346
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.0388109764002952
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.172492901984014
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.066550339599985
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.114196705461537
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.296731657096232
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.164357981214404
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.0380357506030006
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.0336741942186875
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.044080474254128
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.158434650455927
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.0392364326731863
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.328179997769057
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.285705411670108
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.095779851943525
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.195567354458144
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.0833676249944102
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.301689824866116
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.00560515911488927
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.185485333898458
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.11880250758174
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.133702928615259
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor-0.148916658582151
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.157199584837784
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.114303513239683
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-0.204668879957859
PaDEL2DMATS7cMoran autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.0532046488075103
PaDEL2DMATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0466030118984147
PaDEL2DMATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-0.117985842438844
PaDEL2DMATS7mMoran autocorrelation - lag 7 / weighted by massAuto correlation descriptor-0.0358867897530721
PaDEL2DMATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.111459093091093
PaDEL2DMATS7sMoran autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor-0.0335612968591693
PaDEL2DMATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-0.0807101467983888
PaDEL2DMATS8cMoran autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.0376761926200396
PaDEL2DMATS8eMoran autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.103326600240683
PaDEL2DMATS8iMoran autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.000821407736828051
PaDEL2DMATS8mMoran autocorrelation - lag 8 / weighted by massAuto correlation descriptor0.0332381221747936
PaDEL2DMATS8pMoran autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.0129671591328756
PaDEL2DMATS8sMoran autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor-0.068584784010316
PaDEL2DMATS8vMoran autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor0.0464917199033352
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor11.9367970521542
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.50782251598459
PaDEL2DMAXDNMaximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor1.93231481481481
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 descriptor1.93231481481481
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptor11.9367970521542
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 descriptor4.9367970521542
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 descriptor4.9367970521542
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.81295498446292
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptor0.503231292517007
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor11.9367970521542
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor11.9367970521542
PaDEL2DmaxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.641589899848829
PaDEL2DmaxHBint4Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor6.81842586292773
PaDEL2DmaxHBint6Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptor7.6585284252074
PaDEL2DmaxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.656666666666667
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.656666666666667
PaDEL2DmaxHsOHMaximum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.641589899848829
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.196243805344819
PaDEL2DmaxsOHMaximum atom-type E-State: -OHElectrotopological State Atom Type descriptor9.54224678760393
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.81295498446292
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor1.5982
PaDEL2DMDEC.22Molecular distance edge between all secondary carbons MDE descriptor8.91618852455437
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor13.9958479513159
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor4.83240973765229
PaDEL2DMDEO.11Molecular distance edge between all primary oxygens MDE descriptor0.655185348552224
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor2.70833333333333
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.44409212344542
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor12.2841677495285
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor23.5383430752261
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor32.072293073229
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor37.3303984871473
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor36.4275346129968
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor35.3976713597266
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.067489187032837
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.196243805344819
PaDEL2DmindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptor11.9367970521542
PaDEL2DmindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.14898148148148
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor-0.265648148148148
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-0.265648148148148
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor9.11855190224238
PaDEL2DminHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.571210671768708
PaDEL2DminHBint4Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor5.20861415763769
PaDEL2DminHBint6Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptor7.6585284252074
PaDEL2DminHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.496996527777778
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.496996527777778
PaDEL2DminHsOHMinimum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.571210671768708
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.50782251598459
PaDEL2DminsOHMinimum atom-type E-State: -OHElectrotopological State Atom Type descriptor9.11855190224238
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor-0.265648148148148
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.671
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.685
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.685
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor1.773
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor8.512
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor1.664
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor2.56
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor2.3288
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor59.6461
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor214.22
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor5.64756928755813
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor1776.2394141769
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.04594326927704
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor4.17754921555751
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor1698.21773928967
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor3.99404952282455
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor425.186951134423
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.708980423767849
PaDEL2DMPC10Molecular path count of order 10Path Count descriptor18
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor23
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor29
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor35
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor40
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor35
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor31
PaDEL2DMPC8Molecular path count of order 8Path Count descriptor28
PaDEL2DMPC9Molecular path count of order 9Path Count descriptor24
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor0.987481146304676
Pybel2DMRmolar refractivityMolecular property descriptor60.3625
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.01658356210432
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.686674474314612
Pybel2DMWMolecular weightPaDEL Weight descriptor214.2167
PaDEL2DMWMolecular weightPaDEL Weight descriptor214.06299418
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor11.2077987829121
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor4.39444915467244
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor5.22035582507832
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor6.07534603108868
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor6.91869521902047
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor7.77946696745832
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor8.62891344102665
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor9.49182830026464
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor10.3440945538893
PaDEL2Dn6RingNumber of 6-membered ringsRing Count descriptor2
PaDEL2DnAtomNumber of atomsAtom Count descriptor26
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor2
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor16
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor17
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor27
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor7
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor7
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor7
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor20
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor20
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor10
PaDEL2DnCNumber of carbon atomsAtom Count descriptor13
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptor1
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type descriptor8
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor5
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor10
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor3
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor3
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor3
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor3
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor3
PaDEL2DnHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor2
PaDEL2DnHBDonNumber of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)PaDEL HBond Donor Count descriptor2
PaDEL2DnHBDon_LipinskiNumber of hydrogen bond donors (using Lipinski's definition: Any OH or NH. Each available hydrogen atom is counted as one hydrogen bond donor)PaDEL HBond Donor Count descriptor2
PaDEL2DnHBint4Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor3
PaDEL2DnHBint6Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptor1
PaDEL2DnHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor8
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor16
RDKit1DNHOHCountNumber of NHs or OHsConstitutional descriptor2
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor8
PaDEL2DnHsOHCount of atom-type H E-State: -OHElectrotopological State Atom Type descriptor2
PaDEL2DnONumber of oxygen atomsAtom Count descriptor3
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor3
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.231719546900209
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.951135204147415
PaDEL2DnRingNumber of ringsRing Count descriptor2
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor2
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor4
PaDEL2DnsOHCount of atom-type E-State: -OHElectrotopological State Atom Type descriptor2
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor2
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor2
RDKit1DNumAromaticCarbocyclesThe number of aromatic carbocycles for a moleculeConstitutional descriptor2
RDKit1DNumAromaticRingsThe number of aromatic rings for a moleculeConstitutional descriptor2
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor3
RDKit1DNumHDonorsNumber of Hydrogen Bond DonorsConstitutional descriptor2
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor3
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor2
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor80
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor13
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.755659819244126
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.753687855752957
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.778702591613577
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.78720606743946
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.755462588373089
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.75917714591781
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.787110248061506
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.129091120895224
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.127314615086049
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.132876822849052
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.113898756540216
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.129303318776293
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.124696834661865
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.11858121977334
RDKit3DPBFPlane of Best FitGeometrical descriptor0.596527025279229
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor10.2130547896814
RDKit2DPEOE_VSA10MOE Charge VSA Descriptor 10MOE-type descriptor11.4990236665678
RDKit2DPEOE_VSA11MOE Charge VSA Descriptor 11MOE-type descriptor5.78324494636494
RDKit2DPEOE_VSA2MOE Charge VSA Descriptor 2MOE-type descriptor4.79453718407182
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor30.331835342308
RDKit2DPEOE_VSA7MOE Charge VSA Descriptor 7MOE-type descriptor12.1327341369232
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor11.6298185601586
RDKit2DPEOE_VSA9MOE Charge VSA Descriptor 9MOE-type descriptor5.563451491697
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.444444444444444
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor3.2188758248682
PaDEL2DpiPC10Conventional bond order ID number of order 10Path Count descriptor5.60947179518496
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor3.73766961828337
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor4.29045944114839
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor4.7361984483945
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor5.17614973257383
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor5.18738580584075
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor5.31320597904179
PaDEL2DpiPC8Conventional bond order ID number of order 8Path Count descriptor5.41610040220442
PaDEL2DpiPC9Conventional bond order ID number of order 9Path Count descriptor5.57972982598622
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor379.546124746714
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor1557.91639364716
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor1637.95471648392
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor197.717917162003
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-271.336590982496
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-38.2254170938521
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor325.293396972536
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor446.413773069051
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor35.4971137780039
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.754118269513983
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor5.34459459459459
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor2.95926809311079
PaDEL3DRDF100eRadial distribution function - 100 / weighted by relative Sanderson electronegativitiesRDF descriptor0.827173278263643
PaDEL3DRDF100iRadial distribution function - 100 / weighted by relative first ionization potentialRDF descriptor1.1879174204447
PaDEL3DRDF100mRadial distribution function - 100 / weighted by relative massRDF descriptor0.03494298710469
PaDEL3DRDF100pRadial distribution function - 100 / weighted by relative polarizabilitiesRDF descriptor0.138804868996429
PaDEL3DRDF100sRadial distribution function - 100 / weighted by relative I-stateRDF descriptor0.630326534247555
PaDEL3DRDF100uRadial distribution function - 100 / unweightedRDF descriptor0.814129274241219
PaDEL3DRDF100vRadial distribution function - 100 / weighted by relative van der Waals volumesRDF descriptor0.093286529299326
PaDEL3DRDF105eRadial distribution function - 105 / weighted by relative Sanderson electronegativitiesRDF descriptor0.001259517354291
PaDEL3DRDF105iRadial distribution function - 105 / weighted by relative first ionization potentialRDF descriptor0.002061644003037
PaDEL3DRDF105mRadial distribution function - 105 / weighted by relative massRDF descriptor9.95629961810547e-06
PaDEL3DRDF105pRadial distribution function - 105 / weighted by relative polarizabilitiesRDF descriptor0.000225363899568
PaDEL3DRDF105sRadial distribution function - 105 / weighted by relative I-stateRDF descriptor0.0004034769424
PaDEL3DRDF105uRadial distribution function - 105 / unweightedRDF descriptor0.001413628287999
PaDEL3DRDF105vRadial distribution function - 105 / weighted by relative van der Waals volumesRDF descriptor0.000103752318368
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor5.9189518230659
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor7.2993725280162
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.530263326818457
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor1.87339631109286
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor5.35561250451081
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor5.65577296159536
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor1.39024972847792
PaDEL3DRDF110eRadial distribution function - 110 / weighted by relative Sanderson electronegativitiesRDF descriptor1.31257249051654e-25
PaDEL3DRDF110iRadial distribution function - 110 / weighted by relative first ionization potentialRDF descriptor2.1484874300515e-25
PaDEL3DRDF110mRadial distribution function - 110 / weighted by relative massRDF descriptor1.03756926742937e-27
PaDEL3DRDF110pRadial distribution function - 110 / weighted by relative polarizabilitiesRDF descriptor2.34856990195745e-26
PaDEL3DRDF110sRadial distribution function - 110 / weighted by relative I-stateRDF descriptor4.20472757558508e-26
PaDEL3DRDF110uRadial distribution function - 110 / unweightedRDF descriptor1.47317509863859e-25
PaDEL3DRDF110vRadial distribution function - 110 / weighted by relative van der Waals volumesRDF descriptor1.08122717367241e-26
PaDEL3DRDF115eRadial distribution function - 115 / weighted by relative Sanderson electronegativitiesRDF descriptor2.6382645672125e-69
PaDEL3DRDF115iRadial distribution function - 115 / weighted by relative first ionization potentialRDF descriptor4.31844968621557e-69
PaDEL3DRDF115mRadial distribution function - 115 / weighted by relative massRDF descriptor2.08550937496054e-71
PaDEL3DRDF115pRadial distribution function - 115 / weighted by relative polarizabilitiesRDF descriptor4.72061451898761e-70
PaDEL3DRDF115sRadial distribution function - 115 / weighted by relative I-stateRDF descriptor8.45148276197831e-70
PaDEL3DRDF115uRadial distribution function - 115 / unweightedRDF descriptor2.96107505842094e-69
PaDEL3DRDF115vRadial distribution function - 115 / weighted by relative van der Waals volumesRDF descriptor2.17326156232687e-70
PaDEL3DRDF120eRadial distribution function - 120 / weighted by relative Sanderson electronegativitiesRDF descriptor1.02279664911508e-134
PaDEL3DRDF120iRadial distribution function - 120 / weighted by relative first ionization potentialRDF descriptor1.67416714886184e-134
PaDEL3DRDF120mRadial distribution function - 120 / weighted by relative massRDF descriptor8.0850572263169e-137
PaDEL3DRDF120pRadial distribution function - 120 / weighted by relative polarizabilitiesRDF descriptor1.83007753346203e-135
PaDEL3DRDF120sRadial distribution function - 120 / weighted by relative I-stateRDF descriptor3.27645239087542e-135
PaDEL3DRDF120uRadial distribution function - 120 / unweightedRDF descriptor1.14794311577746e-134
PaDEL3DRDF120vRadial distribution function - 120 / weighted by relative van der Waals volumesRDF descriptor8.42525299101093e-136
PaDEL3DRDF125eRadial distribution function - 125 / weighted by relative Sanderson electronegativitiesRDF descriptor7.64779350296265e-222
PaDEL3DRDF125iRadial distribution function - 125 / weighted by relative first ionization potentialRDF descriptor1.25183091428944e-221
PaDEL3DRDF125mRadial distribution function - 125 / weighted by relative massRDF descriptor6.0454683910047e-224
PaDEL3DRDF125pRadial distribution function - 125 / weighted by relative polarizabilitiesRDF descriptor1.36841033674075e-222
PaDEL3DRDF125sRadial distribution function - 125 / weighted by relative I-stateRDF descriptor2.44991331653102e-222
PaDEL3DRDF125uRadial distribution function - 125 / unweightedRDF descriptor8.58355559749756e-222
PaDEL3DRDF125vRadial distribution function - 125 / weighted by relative van der Waals volumesRDF descriptor6.29984417148985e-223
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor5.94904449384134
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor5.91279548604848
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor5.94945252750673
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor5.69485631471828
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor6.12960022271071
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor5.85021078260969
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor5.76496515262899
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor2.4179029367963
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor3.10897701770332
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.211481156132871
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor1.01216431963344
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor1.31593409484944
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor2.56428560109738
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.685077039471344
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor18.021788211931
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor20.9155198659497
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor11.5439786359506
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor11.5259504957643
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor18.1934147208601
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor17.7116672899911
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor11.3396291305225
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor2.25733313176063
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor2.5497097023184
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor1.22550447179697
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor1.43694038894652
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor2.12487989750862
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor2.25909921150025
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor1.32916196066243
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor11.7885255085542
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor13.8270853246458
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor4.88936875389581
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor5.45892243819874
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor13.6750800094337
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor11.4115202843313
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor4.99837268003958
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor3.70821979625548
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor4.35718211263551
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor1.00729644221543
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor1.30462333470849
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor4.39028396142103
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor3.44682115780448
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor1.15977306833321
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor11.884062246857
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor14.0419552925248
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor4.45728896566595
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor4.77780240737882
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor14.5330058578958
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor11.2266474355435
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor4.47019592265677
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor11.8008095078589
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor13.8526146387692
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor6.47499456411597
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor5.63949679095598
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor14.9625687799906
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor11.3242093358134
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor5.62771703507142
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor7.65644890445629
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor9.54813068471587
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor1.69663236027072
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor2.63944287150828
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor7.18902759996864
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor7.50131074515486
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor2.16348226956598
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor5.17822655732874
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor5.96632695088888
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor2.4309674669021
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor3.13718243135934
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor5.0292859739108
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor5.11049577763084
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor2.87082003810987
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor8.66802861670466
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor10.357307700382
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor2.81820784485168
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor3.69101866108144
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor8.39119865839908
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor8.42823478869774
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor3.24183832342495
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor4.99791994677017
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor5.58114718874279
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor3.54085735945621
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor3.99579538052967
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor4.64022388425673
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor5.1163661710334
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor3.79958341130553
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor4.70389801931343
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor5.36334168098254
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor2.6855821286124
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor2.41473843180577
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor5.81261820532017
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor4.39536467872194
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor2.44686727831421
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor3.31695352199044
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor4.21392890781832
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor0.499571739017103
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor1.3480610325607
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor2.42983572968275
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor3.45077080779412
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor0.978114779587451
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor2.54340293127838
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor3.70950681048802
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor0.201126228010692
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor0.722411653905153
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor1.25570122917063
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor2.74298085758272
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor0.465830302165735
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor1.08603644650799
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor1.34132011122929
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor0.215327379243217
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor0.451231694403716
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor0.913162546590063
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor1.11047915864985
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor0.344222453959047
PaDEL3DRDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor0.552233360094623
PaDEL3DRDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor0.642151265850613
PaDEL3DRDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor0.049149041728206
PaDEL3DRDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor0.084349377950725
PaDEL3DRDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor0.752805584905273
PaDEL3DRDF95uRadial distribution function - 095 / unweightedRDF descriptor0.439706603950488
PaDEL3DRDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor0.08516222680207
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.660757536807625
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor2
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.262549549549205
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor9.20432620958905
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.117647058823529
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.235294117647059
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.158719351861742
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor5.98659116310991
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.339242463192375
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor26
Pybel1DsbondsNumber of single bondsConstitutional descriptor14
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor1.01957691487483
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor0.271017509861714
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor0.170103454359943
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor0.234292038652753
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptor11.9367970521542
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type descriptor12.5954093180482
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor0.140328273284624
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor30.5975957420005
PaDEL2DSHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type descriptor1.21280057161754
PaDEL2DSHBint4Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4Electrotopological State Atom Type descriptor18.149249181357
PaDEL2DSHBint6Sum of E-State descriptors of strength for potential hydrogen bonds of path length 6Electrotopological State Atom Type descriptor7.6585284252074
PaDEL2DSHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor4.48248145786092
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor4.48248145786092
PaDEL2DSHsOHSum of atom-type H E-State: -OHElectrotopological State Atom Type descriptor1.21280057161754
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor193.546395209581
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.295647854664037
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.541777730808141
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.693074746082879
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.889455718593676
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.944727859296838
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.905820799636242
RDKit2DSlogP_VSA11MOE logP VSA Descriptor 11MOE-type descriptor11.4990236665678
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor15.9962997360463
RDKit2DSlogP_VSA5MOE logP VSA Descriptor 5MOE-type descriptor15.9214401674658
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor48.5309365476929
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.745484400656792
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.519402557634876
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor0.747796737296056
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-3.24688279301748
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.006105006105
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-1.19698343417417
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.749999999999993
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor15.0075919737532
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor5.78324494636494
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor59.6578395310869
RDKit2DSMR_VSA9MOE MR VSA Descriptor 9MOE-type descriptor11.4990236665678
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor18.4334910179641
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor11.5436055954405
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor7.68154055035206
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor6.81656959257313
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor5.56660119780487
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor4.47944425529666
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor3.19121961497547
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor1.90177892888392
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptor1.01941626151126
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor88.3002291154793
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor89.2631749338228
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor88.2904198163212
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor106.210873503167
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor93.7826696952343
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor96.7964588144388
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor88.2810739841205
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor112.767884284846
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor201.351822371333
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor88.7661568658898
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor89.5878015323446
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor88.7577927771313
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor104.29181759247
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor94.7857221982867
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor96.0483441680799
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor88.7498239841205
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor2.37075941588089
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor3.71621614940057
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor4.85182572443516
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor84.0503072552248
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor143.833454020217
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor67.0896571147271
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor67.4879131594918
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor67.0856088709379
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor74.7673450321374
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor73.7746121922928
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor70.6610604609943
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor67.0817520603212
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor25.6745098039216
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.238640305479173
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor7.04799276780288
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor12.5844888982083
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor5.54788480411811
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor5.59923759577154
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor5.5473620485707
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor6.51823859952937
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor5.92410763739292
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor6.00302151050499
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor5.54686399900753
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor56.383942142423
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor100.675911185666
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor44.2251940635493
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor44.5939863271709
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor44.2214412987172
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor51.1860559798271
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor47.0531381681268
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor47.5035218749733
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor44.2178659194596
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.91312753325692
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.92060679208559
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor3.88025621322911
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.84831978797617
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor4.54834413637044
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.85230516295298
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.74132224734714
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.76183267313357
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.68368667283861
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.68085718710243
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor4.14182350331002
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.67774658138008
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.21429284277411
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.21162693824952
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor3.16972689413435
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.05897275725642
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor3.9071210626423
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.07913343445479
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.87672487238299
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.90940795306378
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor2.77477258259622
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.71454747997547
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor3.72879735484642
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.71227187671644
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.79848862020856
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.8632784789217
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor2.67780039975785
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.69489308249315
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor3.26837670297149
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.67520341493013
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.78024364674844
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.8010202063675
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor2.64911456998967
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.6041593548092
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor2.77420928157733
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.61400761933143
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.42538876574915
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.44543872739923
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor2.31171243129254
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.07061796344307
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor2.68000081707215
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.13092827203595
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.10388909096535
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.18141634634028
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor1.82035460351357
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.5080268399969
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor2.54344992631084
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.56012658056999
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.8873305329639
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.87745455959443
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.96311453720748
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.96790072934416
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.88755961508684
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.96508641867147
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.73372110196592
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.71433116352963
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.83694071080999
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.81748419894159
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.73935354005171
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.82646268881877
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.1224268516605
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.11772983143304
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.22699067683283
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.31099220357769
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.07311158011196
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.27951065101614
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.833445542034386
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.791401122024855
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.10229525804553
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.0536780075202
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.891951737601807
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.05663445694748
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.824694855809682
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.7659657083862
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.0796197769218
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.98281882893571
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.863177117621876
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.02872476311344
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.699134260365051
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.675514584046122
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.903793179305305
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.955553846685718
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.709419962796621
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.937740203217526
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.238551462706909
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.225701007707346
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.552928308756208
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.64032549610526
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.011094081424193
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.626674108818838
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.086150375104914
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.18277424415159
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.48913542395246
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.490820987436801
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.0878105711998368
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.501781429241602
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor9.56766510475641
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor3.55534806148941
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor4.84418708645859
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor6.34388043412633
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor7.93415523353632
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor26.4311726147123
PaDEL2DSsOHSum of atom-type E-State: -OHElectrotopological State Atom Type descriptor18.6607986898463
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor43.3333333333333
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor17.8535363321799
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor12.7357375913328
PaDEL3DTDB10e3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor69.1560544869759
PaDEL3DTDB10i3D topological distance based autocorrelation - lag 10 / weighted by first ionization potentialAuto correlation 3D descriptor1626.10868235142
PaDEL3DTDB10m3D topological distance based autocorrelation - lag 10 / weighted by massAuto correlation 3D descriptor70.523501349885
PaDEL3DTDB10p3D topological distance based autocorrelation - lag 10 / weighted by polarizabilitiesAuto correlation 3D descriptor5.80238969996207
PaDEL3DTDB10r3D topological distance based autocorrelation - lag 10 / weighted by covalent radiusAuto correlation 3D descriptor1.49503836112525
PaDEL3DTDB10s3D topological distance based autocorrelation - lag 10 / weighted by I-stateAuto correlation 3D descriptor23.4168102918905
PaDEL3DTDB10u3D topological distance based autocorrelation - lag 10 / unweightedAuto correlation 3D descriptor9.17730480814578
PaDEL3DTDB10v3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumesAuto correlation 3D descriptor595.694899665955
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor9.93426390392833
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor177.418753632828
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor138.263166139539
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor2.6232639512255
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.571848027079869
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor5.12989606311647
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.26850844388772
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor395.508383375456
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor17.74095602949
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor324.211844672401
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor223.606629629145
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor4.31984989395866
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.95849654046444
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor9.2001473934611
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.2903878592385
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor639.699517372292
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor24.554863319952
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor470.078626773214
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor247.585465678451
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor4.78589197310601
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor1.12071173821056
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor13.1398938480685
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.13541434403706
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor700.040222896134
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor32.2636296209567
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor629.05445038997
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor295.317388766674
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor5.35349784035712
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor1.30885762210939
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor21.7743844111092
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor4.02518016590896
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor784.372608094228
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor39.2870931334146
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor771.960934025236
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor325.242762689982
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor6.76735516223328
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor1.60816901872598
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor21.0446169721944
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.9315235640209
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor978.667743264033
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor43.3929670327215
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor853.195811362403
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor362.756872457353
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor7.89578378571105
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor1.82321897603889
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor25.5464477082409
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor5.57875207401859
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor1098.26795611605
PaDEL3DTDB7e3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor48.4184485144088
PaDEL3DTDB7i3D topological distance based autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation 3D descriptor1019.83121318393
PaDEL3DTDB7m3D topological distance based autocorrelation - lag 7 / weighted by massAuto correlation 3D descriptor278.043296337037
PaDEL3DTDB7p3D topological distance based autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation 3D descriptor7.42509122940141
PaDEL3DTDB7r3D topological distance based autocorrelation - lag 7 / weighted by covalent radiusAuto correlation 3D descriptor1.73855730126296
PaDEL3DTDB7s3D topological distance based autocorrelation - lag 7 / weighted by I-stateAuto correlation 3D descriptor20.8341646787605
PaDEL3DTDB7u3D topological distance based autocorrelation - lag 7 / unweightedAuto correlation 3D descriptor6.40804569039157
PaDEL3DTDB7v3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation 3D descriptor967.530726073094
PaDEL3DTDB8e3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor56.189892580864
PaDEL3DTDB8i3D topological distance based autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation 3D descriptor1227.02629007109
PaDEL3DTDB8m3D topological distance based autocorrelation - lag 8 / weighted by massAuto correlation 3D descriptor245.592317693555
PaDEL3DTDB8p3D topological distance based autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation 3D descriptor6.88132184177465
PaDEL3DTDB8r3D topological distance based autocorrelation - lag 8 / weighted by covalent radiusAuto correlation 3D descriptor1.7098845551932
PaDEL3DTDB8s3D topological distance based autocorrelation - lag 8 / weighted by I-stateAuto correlation 3D descriptor23.8005381687499
PaDEL3DTDB8u3D topological distance based autocorrelation - lag 8 / unweightedAuto correlation 3D descriptor7.39499162913512
PaDEL3DTDB8v3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation 3D descriptor867.843518412686
PaDEL3DTDB9e3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor63.1281035687873
PaDEL3DTDB9i3D topological distance based autocorrelation - lag 9 / weighted by first ionization potentialAuto correlation 3D descriptor1422.27226489338
PaDEL3DTDB9m3D topological distance based autocorrelation - lag 9 / weighted by massAuto correlation 3D descriptor208.454675005161
PaDEL3DTDB9p3D topological distance based autocorrelation - lag 9 / weighted by polarizabilitiesAuto correlation 3D descriptor6.04724132683719
PaDEL3DTDB9r3D topological distance based autocorrelation - lag 9 / weighted by covalent radiusAuto correlation 3D descriptor1.61929029204045
PaDEL3DTDB9s3D topological distance based autocorrelation - lag 9 / weighted by I-stateAuto correlation 3D descriptor26.8669802054325
PaDEL3DTDB9u3D topological distance based autocorrelation - lag 9 / unweightedAuto correlation 3D descriptor8.22060309764011
PaDEL3DTDB9v3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumesAuto correlation 3D descriptor743.386587845665
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor11.3773491744314
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor345.583667650057
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor11.7842101581075
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor36.1315478847971
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor66.2114326716684
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor84.7016576673415
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor108.701657667341
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor115.456545169505
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor110.701657667341
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor9.18465069122234
PaDEL2DtopoDiameterTopological diameterTopological descriptor9
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor57.53
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor5
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor0.8
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor9.91380480510016
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor296
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor7.36707705988101
RDKit2DTPSATopological polar surface areaMolecular property descriptor57.53
PaDEL2DTPSATopological polar surface areaMolecular property descriptor177.427646484482
Pybel2DTPSATopological polar surface areaMolecular property descriptor57.53
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor11.3707015553989
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor9.78858162403477
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor11.4424108457692
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor9.57340946051508
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor103.060948275411
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 descriptor194.80681063155
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor5
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor0.345618474976803
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor0.0503756365232123
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor0.0561312761712136
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor0.0495822122312036
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor53.7605376005267
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.0342087128675211
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0815277502123755
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.0676237214577242
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.0584505061888912
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.067717308760527
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.105248892475724
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.0911734037661932
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.0131360637479457
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.0678064772427043
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.00213804455422007
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.00509548438827347
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.00422648259110776
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.0036531566368057
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.00423233179753294
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.00657805577973277
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.00569833773538707
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.000821003984246609
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.00423790482766902
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-5.40043984824278
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-4.01089891725866
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-4.3100743173592
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-4.54331988943699
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-4.30786154111374
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-3.60228372683357
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-3.83198727968558
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-6.93183019738353
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-4.30575608647322
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor58.3534888219025
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor31.8013502730597
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor36.124408930616
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor8.42147763498079
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor4.80005521496743
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor3.39660155170173
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor2.26191889572624
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor1.45707123881389
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor0.91926914900847
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor0.397499467426854
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptor0.198880634939074
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor0.649090107109399
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor0.784303250833854
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor0.844826897146498
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor109.386536102228
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor128.408016779227
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor109.206161667205
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor108.245690889889
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor109.21636515683
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor100.53773055521
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor104.680547545524
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor102.984841350277
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor109.226094676368
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor6.83665850638927
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor8.02550104870172
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor6.82538510420033
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor6.76535568061809
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor6.82602282230188
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor6.2836081597006
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor6.54253422159522
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor6.43655258439229
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor6.82663091727298
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor7.51182049928089
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor7.76834052045137
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor7.50917997958849
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor7.49504569450956
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor7.50932946584935
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor7.3768529367257
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor7.44146129329376
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor7.41533088966773
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor7.50947199520268
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor53.7313577091525
RDKit2DVSA_EState2VSA EState Descriptor 2MOE-type descriptor11.9367970521542
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor18.6607986898463
RDKit2DVSA_EState4VSA EState Descriptor 4MOE-type descriptor0.687490551776267
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor-0.547162278491642
RDKit2DVSA_EState6VSA EState Descriptor 6MOE-type descriptor12.5954093180482
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor53.7451826708776
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor33.679252474493
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor103.408707682843
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-141.912107022541
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-19.9923256275965
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor437
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor23
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor170.132127029895
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor233.479454100602
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor18.5653921250171
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor32.1109372468883
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor2.00693357793052
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor7.62346168865652
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor7.62346168865652
PaDEL2DXLogPXLogPXLogP descriptor1.9
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor80
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor52.9294431530619
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor43.786157157886
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor31.2899037385583
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor22.7742829265573
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor23.6722301031624
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor25.2469367563842
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We have built a comprehensive resource which compiles potential endocrine disrupting chemicals (EDCs) based on the observed adverse effects or endocrine-mediated endpoints in published experiments on humans or rodents to support basic research. We are not responsible for any errors or omissions in the published research articles or supporting literature on potential EDCs compiled in this resource. Users are advised to exercise their own judgement on the weight of evidence for potential EDCs compiled in this resource. Importantly, our sole goal to build this resource on potential EDCs is to enable future basic research towards better understanding of the systems-level perturbations upon chemical exposure rather than influencing regulatory advice on chemical use.