2-(Methylamino)ethanol

2-(Methylamino)ethanol



ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.61721971428571
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor174.380948935767
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor63.8643563571429
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.01581572454579
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor4.26785714285714
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor143.572096808029
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.899176
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor158.625967542904
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor60.6076867692308
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.29733003507692
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor3.11538461538462
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor180.031022016076
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.731702
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor172.673468648652
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor31.6975175909091
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.941818734829318
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor2.55681818181818
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor118.394998066343
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.43491466666667
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor174.846803210706
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor21.8658554166667
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.787213862305791
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor2.39583333333333
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor89.0004978782117
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.25315
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor175.053221906913
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor16.2836731666667
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.701190604693889
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor2.16666666666667
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor75.3461018757671
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.50548945454545
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor182.099903815554
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor6.14550109090909
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.530012600176637
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor2.45454545454545
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor52.5785199330392
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor6.718464
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor184.917652024249
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor1.016064
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.444612904849
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor31.0837444309303
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.023851085619031
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.088467693877551
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.04672750409696
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor35.0803649234694
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.165054973623495
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor1.68494897959184
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor40.3684778618875
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.010540264913132
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.015766375196232
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.571595447011173
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-4.38275450588695
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.047506980840176
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.297586342229199
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-8.5200187886159
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.004867729175996
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.022830265306122
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.060088160233659
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-9.83799445593691
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.026119810168469
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.302643784786642
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-8.31772915426776
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.005140228589019
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.010331222789116
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.088067164463979
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-1.07413615858844
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.004613653736659
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.05686649659864
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-2.56191909060882
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.003346041350142
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.001353337868481
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.129107263351167
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor1.76349056462584
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.022601294773927
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.10671768707483
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-1.50508074105339
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.000955430802885
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.023048758812616
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.097633233888523
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-3.18787677411875
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.032585332361668
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.514494434137292
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor3.33811165601762
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.008176294469081
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.023060591836735
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.18731367600625
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor18.9840714336734
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.065318032965434
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.368622448979592
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor21.0097413033544
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor3.60058447078936
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor3.88009634750153
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor-0.755199999999999
PaDEL2DALogp2Square of AlogPALOGP descriptor0.570327039999999
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor1.08236969258026
PaDEL2DAMRMolar refractivityALOGP descriptor20.9857
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor5.36202956485714
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.52387470359388
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor13.183137
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor3.65031558727977
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.824264068711928
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.603553390593274
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.451184463531091
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.353553390593274
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.353553390593274
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.850950458635936
Pybel1DatomsNumber of atomsConstitutional descriptor14
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor106.641076
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor2441.33328510074
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor894.100989
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor14.221420143641
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor59.75
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor2010.0093553124
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor102.689288
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor2062.13757805775
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor787.899928
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor16.865290456
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor40.5
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor2340.40328620898
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor170.097444
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor3798.81631027035
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor697.345387
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor20.720012166245
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor56.25
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor2604.68995745954
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor178.437952
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor4196.32327705694
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor524.78053
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor18.893132695339
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor57.5
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor2136.01194907708
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor130.5567
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor3150.95799432444
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor293.106117
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor12.62143088449
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor39
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1356.22983376381
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor82.560384
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor2003.09894197109
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor67.600512
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor5.830138601943
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor27
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor578.363719263431
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor20.155392
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor554.752956072747
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor3.048192
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.333838714547
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor3
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor93.2512332927908
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.333915198666432
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.23854771428571
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor14.6541850573575
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor491.125108928571
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor2.31076963072893
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor23.5892857142857
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor565.158690066426
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.137023443870716
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.204962877551019
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-7.43074081114524
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-56.9758085765303
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.617590750922292
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-3.86862244897959
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-110.760244252007
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.107090041871915
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.502265836734693
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-1.3219395251405
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-216.435878030612
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.574635823706317
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-6.65816326530613
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-182.990041393891
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.123365486136454
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.247949346938775
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor2.1136119471355
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-25.7792678061225
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.110727689679806
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor1.36479591836735
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-61.4860581746118
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.060228744302549
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.024360081632652
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-2.323930740321
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor31.7428301632652
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.406823305930694
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.92091836734694
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-27.091453338961
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.010509738831732
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.253536346938775
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor1.07396557277375
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-35.0666445153063
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.358438655978342
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-5.65943877551021
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor36.7192282161938
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.024528883407242
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.069181775510204
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.561941028018749
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor56.9522143010203
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.195954098896301
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1.10586734693878
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor63.0292239100633
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor3.72075716300556
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.04406461120183
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.672285431574611
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.417445289152528
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.275720062781084
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.180901699437495
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.111803398874989
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor2.19060968716425
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.139047921763529
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.394437667631051
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor5.83913674217812
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor3.75393477159642
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor15.9949158868808
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.9
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor14.3645279766003
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.386416555839527
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.649565360906969
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.8598993787578
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.8598993787578
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.786407052515899
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.531043198180768
Pybel1DbondsNumber of bondsConstitutional descriptor13
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor10.498863
PaDEL2DC1SP3Singly bound carbon bound to one other carbon PaDEL Carbon Types descriptor2
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.12132034355964
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 descriptor3.36142715787305
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.36142715787305
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.41421356237309
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor1.66978115661011
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.66978115661011
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 descriptor0.827160188343253
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.827160188343253
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 descriptor0.361803398874989
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.361803398874989
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 descriptor0.111803398874989
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.111803398874989
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor2.37744375108173
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor1.4036774610288
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor0.62534910729739
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.62534910729739
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.897303030301504
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor1.84226157946082
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor-0.8019
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor21.0125
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.34931115577495
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 descriptor4.54222222222222
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 descriptor4.54222222222222
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.45215523037712
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor0.532195585005757
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.95814052686391
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor273.116999877399
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor341.205452918286
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor52.8623949992326
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.36359989277469
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.3884570246478
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.800719277900065
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.542210567178903
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.548351771756826
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.41347582647346
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.434372371505826
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.550521852016347
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.538243726753999
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.416986226394198
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.469155083091193
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.513291791307078
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.100189983771004
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.312309980782776
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.471238068816949
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.483400696389336
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.250245188678776
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.337945505504856
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.390511667313219
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.018529774761292
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.211458174575308
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.341839971941398
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.366812601504467
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.133487862827092
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor24
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.998624491945136
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor8.28877405204431
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor8.28877405204431
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor7.35933443600151
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor7.13620408816405
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor7.34930225947866
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor11.9776393601044
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor6.4958094146748
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor10.1616101062131
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor7.34678784099053
RDKit2DEState_VSA2MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor6.60688196451292
RDKit2DEState_VSA3MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor6.54475640591258
RDKit2DEState_VSA6MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor7.04767198267719
RDKit2DEState_VSA8MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor5.31678860400633
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor5.10652739484071
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor2.23333
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.44667
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor2.75
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor2.75
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.55
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.55
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptor0.05333
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-2.75
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.55
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.10854
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.10854
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptor0.18095
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.23572
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.52619
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.93333
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.41765
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.52619
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.75238
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor2.62516
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor-0.00021
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor-0.00021
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor1.46756
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor0.84434
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor1.56988
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor4.09272
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor2.41421
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor0.52503
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor-4E-05
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor-4E-05
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.29351
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.16887
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.31398
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.47857
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.37313
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor75.068413908
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.208796292298246
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.151920684430172
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.051105138463065
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor1.8
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor2.4
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor2.4
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.791203707701754
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.575681720564489
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.061621095558848
RDKit1Dfr_Al_OHNumber of aliphatic hydroxyl groupsConstitutional descriptor1
RDKit1Dfr_Al_OH_noTertNumber of aliphatic hydroxyl groups excluding tert-OHConstitutional descriptor1
RDKit1Dfr_Ndealkylation1Number of XCCNR groupsConstitutional descriptor1
RDKit1Dfr_NH1Number of Secondary aminesConstitutional descriptor1
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor1
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor4.02
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.46133632908807
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.16351270393412
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor2.25665040255972
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor1.28789823407704
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.87256728592869
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor1.11809235427706
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.63128874637795
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor1.25500957811577
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.25450343633506
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.18799654080517
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor1.30043910489281
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.16329370819358
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor1.06775170325511
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor1.20468385324566
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.654408507131481
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.734317760101673
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.755145161690544
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.903745357499909
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.884389166248472
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.806554377996467
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.931839539462692
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.823958500137446
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.709450889653071
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.832151416079499
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.746256870371708
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.936309386197024
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.704180334763226
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.85875493978253
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor1.104685411795
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.62559245393542
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.220491954455074
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.956831854788015
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.271386796468954
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.90379189319386
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.497133060226548
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.567940099977854
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor6.4575944917593
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor3.34707624801109
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.929323987045872
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor0.5
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor0.222222222222222
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor0.125
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor8.00375
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor0.232638888888889
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor315.774566363052
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor17.770046886912
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor6.80966450437146
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor437.515036336839
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor20.916860097463
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor7.59155939854925
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor416.140712841682
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor20.3995272700541
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor7.46586390505208
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-0.08
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor11
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor2
Pybel1DHBDNumber of Hydrogen Bond Donors (JoelLib)Constitutional descriptor2
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor5
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor66.039
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.767638888888889
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor0.365
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor1
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.42991117097587
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor2.4036774610288
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor3.18200581476021
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor3.18200581476021
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor2.9100518917561
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor1.96509334259678
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.086191836071017
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor11.2451124978365
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.125
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.074074074074074
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.0625
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.261574074074074
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor4.92
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor3.92
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor3.92
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.706724527713862
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.691888982089642
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor5
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor4
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor4
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.863137060397366
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.735001178338761
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.707028668445914
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.697153595261338
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.769156086563015
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor3.74380813214326
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor3.76115160746328
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor3.25492887540556
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor3.34707623944148
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor3.77203856799304
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor3.72551870177988
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor3.28575822004287
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.567969114594956
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.600757332236299
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.253154764682
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.453588046382429
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.570677160792743
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor0.582670387322036
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.393297344277696
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.341904740528463
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.371524707202448
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.073649594929235
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.264606620164706
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.344876206602529
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor0.359781733347062
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.204341743737485
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor31.8132311924268
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor1.22523416666667
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor2.47156398104265
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor2.47156398104265
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor-0.411
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor0.967714285714286
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.441919713068401
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.178216188364248
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.546078558912333
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor-0.124934689688898
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.28782520027869
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.176614452920282
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.211056230997002
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.204088369550447
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.258063303172817
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.057405733582494
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor-0.280441622468845
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.158249155387771
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.179615993393435
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.2060451519308
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.215513401407502
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.116779610005605
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.084135712608371
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.030619298314934
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.027952224858021
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.033749684582387
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.063463356220017
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.140288849052297
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.015297537543522
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.123343719206605
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.050270017671511
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.136931922000018
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.063335856674237
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.037283564324687
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.04005816834276
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.260533057915107
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.093274738178159
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.09087353512637
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.197421087328138
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.305347188768839
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.082691045905627
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.342805966976903
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.260666813228486
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.178951709277812
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.541159462710514
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.395735018045745
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.218773656320969
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.520449182533831
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor8.00375
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.395054669617351
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 descriptor1.26736111111111
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 descriptor1.26736111111111
PaDEL2DMAXDPMaximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor2.00375
PaDEL2DMAXDP2Maximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor2.00375
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor8.00375
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor8.00375
PaDEL2DmaxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.767638888888889
PaDEL2DmaxHBint3Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor3.40715190972222
PaDEL2DmaxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.505555555555556
PaDEL2DmaxHsOHMaximum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.767638888888889
PaDEL2DmaxHssNHMaximum atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.425694444444444
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.055531912308201
PaDEL2DmaxsCH3Maximum atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.80180555555556
PaDEL2DmaxsOHMaximum atom-type E-State: -OHElectrotopological State Atom Type descriptor8.00375
PaDEL2DmaxssCH2Maximum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor0.694444444444444
PaDEL2DmaxssNHMaximum atom-type E-State: -NH-Electrotopological State Atom Type descriptor2.76736111111111
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor0.6898
PaDEL2DMDEC.12Molecular distance edge between all primary and secondary carbonsMDE descriptor0.816496580927726
PaDEL2DMDEC.22Molecular distance edge between all secondary carbons MDE descriptor1
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor2.7
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.88362005988024
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor14.2857769473981
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor19.0004883738982
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor19.7849071719041
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor19.7849071719041
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor16.5214600958547
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor9.04563317365154
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.232638888888889
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.055531912308201
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.232638888888889
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2.76736111111111
PaDEL2DminHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.425694444444444
PaDEL2DminHBint3Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor2.12433400848765
PaDEL2DminHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.436111111111111
PaDEL2DminHsOHMinimum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.767638888888889
PaDEL2DminHssNHMinimum atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.425694444444444
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.395054669617351
PaDEL2DminsCH3Minimum atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.80180555555556
PaDEL2DminsOHMinimum atom-type E-State: -OHElectrotopological State Atom Type descriptor8.00375
PaDEL2DminssCH2Minimum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor0.232638888888889
PaDEL2DminssNHMinimum atom-type E-State: -NH-Electrotopological State Atom Type descriptor2.76736111111111
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.191
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.926
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.918
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor0.372
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor2.679
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor0.545
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.57
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor-0.8019
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor21.0125
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor75.111
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor3.10113927565209
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor256.229689449266
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.0560484868283
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor10.5056888709964
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor242.630610852744
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor9.9481122335101
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor24.3896133414584
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.552315526090676
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor3
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor2
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor1
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor0.950420168067227
Pybel2DMRmolar refractivityMolecular property descriptor20.4985
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor0.999219644157736
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.493641984821611
Pybel2DMWMolecular weightPaDEL Weight descriptor75.1096600000001
PaDEL2DMWMolecular weightPaDEL Weight descriptor75.068413908
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor7.0343879299155
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor2.70805020110221
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor3.2188758248682
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor3.76120011569356
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor4.29045944114839
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor4.84418708645859
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor5.37989735354046
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor5.93753620508243
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor6.47543271670409
PaDEL2DnAtomNumber of atomsAtom Count descriptor14
PaDEL2DnAtomLACNumber of atoms in the longest aliphatic chainLongest Aliphatic Chain descriptor2
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor5
PaDEL2DnBaseNumber of basic groups. The list of basic groups is defined by this SMARTS [$([NH2]-[CX4])], [$([NH](-[CX4])-[CX4])], [$(N(-[CX4])(-[CX4])-[CX4])], [$([*;+;!$(*~[*;-])])], [$(N=C-N)], and [$(N-C=N)] originally presented in JOELibBasic Group Count descriptor1
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor4
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor13
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor13
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor13
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor4
PaDEL2DnCNumber of carbon atomsAtom Count descriptor3
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor9
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor2
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor2
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor2
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor2
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
PaDEL2DnHBint3Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor2
PaDEL2DnHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor2
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor5
RDKit1DNHOHCountNumber of NHs or OHsConstitutional descriptor2
PaDEL2DnHsOHCount of atom-type H E-State: -OHElectrotopological State Atom Type descriptor1
PaDEL2DnHssNHCount of atom-type H E-State: -NH-Electrotopological State Atom Type descriptor1
PaDEL2DnNNumber of nitrogen atomsAtom Count descriptor1
PaDEL2DnONumber of oxygen atomsAtom Count descriptor1
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor2
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.052432090243655
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.947646456303487
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor2
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor4
PaDEL2DnsCH3Count of atom-type E-State: -CH3Electrotopological State Atom Type descriptor1
PaDEL2DnsOHCount of atom-type E-State: -OHElectrotopological State Atom Type descriptor1
PaDEL2DnssCH2Count of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor2
PaDEL2DnssNHCount of atom-type E-State: -NH-Electrotopological State Atom Type descriptor1
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor2
RDKit1DNumHDonorsNumber of Hydrogen Bond DonorsConstitutional descriptor2
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor2
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor2
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor32
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.804483018475908
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.794592654726428
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.908758040264911
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.823334118892507
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.804685778963942
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.798102396840892
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.846104057708677
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.122047255517034
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.126917873377075
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.070679402420882
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.111576339405633
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.121742073256099
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.124823056845147
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.101276617631064
RDKit3DPBFPlane of Best FitGeometrical descriptor0.010125519328902
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor10.423315998847
RDKit2DPEOE_VSA7MOE Charge VSA Descriptor 7MOE-type descriptor7.04767198267719
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor6.54475640591258
RDKit2DPEOE_VSA9MOE Charge VSA Descriptor 9MOE-type descriptor6.60688196451292
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.5
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor1.6094379124341
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor1.38629436111989
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor1.09861228866811
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor0.693147180559945
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor10.9946196705066
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor198.714419370702
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor209.692568413999
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor97.913960965817
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-71.2424334812818
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-23.9654951606018
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor371.030960843216
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor269.963019437004
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor28.8968998386308
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.450027766831775
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor1.78196759992925
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor4.86850227799039
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor6.24129022120291
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.433206076512213
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor1.55104754001931
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor4.60235590515024
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor4.69448713784329
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor1.13714497405797
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor3.60137404280733
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor3.74841361496188
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor3.60406112784861
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor2.30681808742375
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor5.13113665831922
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor3.15385117608882
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor2.59709469083201
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor6.28502013136955
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor8.0563879153063
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.557083290850163
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor1.82062911986795
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor6.39490726087237
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor5.90071206392387
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor1.37344847123534
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor7.8733283619544
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor11.4741033819898
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor1.79811872227913
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor2.19060818369817
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor5.85236683607971
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor8.17931672366275
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor1.78978844894014
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor4.88246639397024
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor7.9898364189337
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor0.039100942089275
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor0.874887697672641
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor1.97414338288865
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor5.47927650229901
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor0.403332729511025
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor2.07197018368325
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor3.31846357743561
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor0.087590188625849
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor0.396276423970613
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor1.0455816468172
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor2.28988817506773
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor0.207840849095806
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor2.89950306228621
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor3.5873684924183
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor0.259662832250328
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor0.944956602309684
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor3.04818297869551
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor2.79654347881649
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor0.694650546571568
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor2.0141091497138
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor2.95057979055321
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor0.102590380540697
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor0.574843139431588
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor1.05543009299674
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor2.15630223296789
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor0.359227079522089
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor2.22909660053611
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor2.58862253470779
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor0.214026497174284
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor0.343967066024937
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor3.85692148467874
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor1.77465577413907
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor0.350152430027964
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor0.325174007296795
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor0.414256356052599
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor0.028906696287845
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor0.133370226603454
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor0.262739647916573
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor0.340445973118785
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor0.091269129813913
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor0.094915385726144
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor0.155231342182886
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor0.000772728114015
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor0.016975871482568
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor0.038714254495262
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor0.106438756582691
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor0.007838509115375
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor0.744342671190041
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor1.21837908706545
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor0.00588391944554
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor0.133184323679647
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor0.300750590577377
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor0.835418307159381
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor0.061314977148261
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor1.4885486937274E-13
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor2.43653450045592E-13
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor1.17667587035584E-15
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor2.66344196983017E-14
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor6.01445968462285E-14
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor1.67068324572857E-13
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor1.22618697909725E-14
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor5.74154905967639E-48
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor9.39806835269287E-48
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor4.53861016804782E-50
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor1.02732835021261E-48
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor2.3198646770659E-48
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor6.44406854740529E-48
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor4.72958172378912E-49
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor4.27140762952592E-104
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor6.99166382578311E-104
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor3.37648496908185E-106
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor7.64277742385735E-105
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor1.72585613709717E-104
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor4.79404482526992E-104
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor3.51855766614277E-105
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor6.12898929573724E-182
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor1.00322508325842E-181
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor4.84487598178899E-184
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor1.09665255773594E-182
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor2.47640934972648E-182
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor6.87891486035132E-182
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor5.04873431492578E-183
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor1.69622168673847E-281
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor2.77646453728754E-281
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor1.34083831988163E-283
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor3.03502871597877E-282
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor6.85355943951389E-282
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor1.90376651097608E-281
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor1.39725690849451E-282
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.743424802037627
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.542079710767137
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor23.4191649220952
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.5
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor1
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.288322978139726
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor16.4432440961716
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.256575197962373
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor13.548
Pybel1DsbondsNumber of single bondsConstitutional descriptor13
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor10.7711111111111
PaDEL2DSHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type descriptor1.19333333333333
PaDEL2DSHBint3Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3Electrotopological State Atom Type descriptor5.53148591820988
PaDEL2DSHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type descriptor0.941666666666667
PaDEL2DSHsOHSum of atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.767638888888889
PaDEL2DSHssNHSum of atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.425694444444444
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor110.370680838323
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.375565504201301
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.631324767518597
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.835752347732416
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.835752347732416
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.764323776303845
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.51613085273773
RDKit2DSlogP_VSA1MOE logP VSA Descriptor 1MOE-type descriptor5.31678860400633
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor25.3058377479434
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.38875779333102
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.398383771335949
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor0.391765757580878
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-1.60047608252097
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor1
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-0.718319106301456
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.392857142857141
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor5.10652739484071
RDKit2DSMR_VSA3MOE MR VSA Descriptor 3MOE-type descriptor5.31678860400633
RDKit2DSMR_VSA6MOE MR VSA Descriptor 6MOE-type descriptor20.1993103531027
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor7.73241736526946
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor4.12132034355964
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor2.41421356237309
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor1.35355339059327
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor0.707106781186547
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor0.353553390593274
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor14.3267463909367
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor13.8699889803182
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor14.3036384628855
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor25.5557332092172
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor11.9820799555358
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor21.0413932079129
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor14.2975090633147
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor16.5764315038004
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor16.5764315038004
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor14.5600010669353
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor14.1090192431197
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor14.5386979174341
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor24.5954475597046
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor12.5820799555358
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor20.610401744132
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor14.533223349029
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor13.5242837294
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor13.5242837294
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor11.949979936845
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor11.578173693022
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor11.9330021426543
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor19.9871981724172
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor10.6885142639511
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor16.7362107287995
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor11.9287801883142
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor13.3058823529412
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.000130580343658
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor3.31528630076007
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor3.31528630076007
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor2.91200021338706
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor2.82180384862395
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor2.90773958348681
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor4.91908951194092
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.51641599110716
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor4.1220803488264
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor2.9066446698058
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor8.28821575190018
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor8.28821575190018
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor7.35775209213384
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor7.13418637582706
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor7.34770211023321
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor11.9776285633481
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor6.4910399777679
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor10.1615370508057
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor7.34518310308592
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.49679933474069
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.57593067655526
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor3.3437750077592
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.26309865609674
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor4.28488344972304
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.26490981134908
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.02596446116117
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.11537287688548
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor2.79827938665982
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.74335949833601
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor3.40240371109364
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.72913291278732
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.41327576502754
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.52323548379052
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor2.08697265361198
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.01126430495293
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor2.63040708022286
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.00307262233654
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.82359366490469
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.9862059431707
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.35773957675113
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.25892950885755
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor1.88079979708516
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.24934316926071
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.64207625997688
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.85247509823419
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.05141735115937
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.1413112408697
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor1.45582320735603
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.08130281869958
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518692
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.600000000000001
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518691
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.6
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518691
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.6
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.43926729583808
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.36365156176278
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.70597216714648
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.70582176495632
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.48163008346252
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.71738331864162
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.989507853779411
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.890987208540973
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.38157792887944
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.30578245358734
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.02920475973045
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.33482973600123
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.348182043091572
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.229789005029709
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor0.855609516014963
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.782280383332983
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor0.44538192857699
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.8167905794284
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.252446566538437
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.420746930304571
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor0.407578551637935
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.310660269476336
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.091552562642004
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.363513408402897
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.336202451357473
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.548809211816033
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.369620485478893
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.17810995452642
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.310346963647227
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.267912112028301
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802621
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518691
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.6
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518691
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.6
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518691
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.6
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor6.19236248947487
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor2.19722457733622
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor3.04452243772342
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor4.04305126783455
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor5.10594547390058
PaDEL2DSsCH3Sum of atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.80180555555556
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor13.9890750182083
PaDEL2DSsOHSum of atom-type E-State: -OHElectrotopological State Atom Type descriptor8.00375
PaDEL2DSssCH2Sum of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor0.927083333333333
PaDEL2DSssNHSum of atom-type E-State: -NH-Electrotopological State Atom Type descriptor2.76736111111111
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor13.5
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor6.91098778750255
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor9.50069729303527
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor187.947392074571
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor85.0299821281449
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor1.63860320462025
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.412289843256614
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor3.88356305438042
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.193500873545
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor235.190521322714
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor16.0708100661904
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor354.458080398737
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor73.6000138976035
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor2.0263314304544
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.521002201709488
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor5.48828443698243
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.06373452918954
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor260.756540407073
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor20.8813830067919
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor484.369586118203
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor74.8907258655239
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor2.31182617612815
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor0.575878075885498
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor7.20079443150073
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor2.78444387284856
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor271.514970827463
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor26.5559269611521
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor624.653169979676
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor73.9211187764458
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor2.7073249558312
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor0.682219618773616
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor8.80475558923045
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.60583563538273
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor306.21022809318
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor36.604595177294
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor878.338322541304
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor32.052677991976
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor2.61899277805281
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor0.710883396121617
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor12.4550073498483
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.83545978092458
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor265.355230551275
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor40.5525325256136
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor1116.15974994782
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor6.13294473381193
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor2.68367580524307
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor0.618084629257942
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor6.03598270759709
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor6.03598270759709
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor187.620943872462
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor4.65368198726668
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor348.625285662431
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor4.73343364690202
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor20.0187563936622
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor33.6514844544032
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor44.548081406643
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor44.548081406643
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor40.7407264845854
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor27.511306796355
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor3.58173323501679
PaDEL2DtopoDiameterTopological diameterTopological descriptor4
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor32.26
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor2
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor1
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor4.06527090598862
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor15
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor2.77258872223978
RDKit2DTPSATopological polar surface areaMolecular property descriptor32.26
Pybel2DTPSATopological polar surface areaMolecular property descriptor32.26
PaDEL2DTPSATopological polar surface areaMolecular property descriptor120.319636146602
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor4.68759193538831
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor6.60934924316738
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor4.66797082244898
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor3.88339730805805
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor52.6500268745134
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 descriptor80.2313994871279
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor3.32192809488736
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor8.98128154881134
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor3.33066907387547E-16
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor3.33066907387547E-16
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.002781612114535
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.038259691390727
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.002238461224531
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.03947179075445
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.022534615632792
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.015065277833062
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.00226054462371
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor6.66133814775094E-17
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor6.66133814775094E-17
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.000556322422907
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.007651938278145
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.000447692244906
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.00789435815089
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.004506923126558
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.003013055566612
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.000452108924742
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-17.8190941405045
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-17.8190941405045
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-2.94236231102014
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-1.63167919055503
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-3.05098330125512
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-1.61608451016132
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-1.89635133971987
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-2.09768133214118
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-3.04607475539373
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor9.45300471056913
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor4.72479024931444
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor6.99086973248976
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor3.36142715787305
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor1.66978115661011
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor0.827160188343253
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor0.361803398874989
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor0.111803398874989
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor2000004.22948505
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor2000004.22948505
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor31.6662291740127
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor17.1852380354154
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor30.8971755645977
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor51.1909063887783
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor13.3851798031832
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor21.7297900006043
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor30.8689709581921
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor400000.845897011
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor400000.845897011
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor6.33324583480254
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor3.43704760708309
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor6.17943511291954
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor10.2381812777557
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.67703596063665
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor4.34595800012086
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor6.17379419163843
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor7.25432992663225
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor7.25432992663225
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.72762539363975
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.42202538077694
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor1.71533238702475
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor1.96778095333842
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor1.29707405503362
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor1.53934206509527
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.7148757516354
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor9.08029365281988
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor10.7711111111111
RDKit2DVSA_EState8VSA EState Descriptor 8MOE-type descriptor0.927083333333333
RDKit2DVSA_EState9VSA EState Descriptor 9MOE-type descriptor1.80180555555556
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor9.16972397622216
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor6.19152866415458
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor45.9162547691278
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-33.4087773983649
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-11.2384972542032
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor20
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor2
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor173.993084921352
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor126.597787041216
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor13.5510544353502
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor8.84987373415292
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.76997474683058
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor4.99632034355964
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor2.36243686707646
PaDEL2DWTPT.5Sum of path lengths starting from nitrogensPaDEL Weighted Path descriptor2.63388347648318
PaDEL2DXLogPXLogPXLogP descriptor-0.885
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor14
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor16.3393812966336
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor13.018387305144
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor12.5512709600361
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor12.5512709600361
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor10.9195474220114
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor6.58204501665572
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NeurotoxKb is a comprehensive knowledgebase of potential environmental neurotoxicants specific to mammals compiled from well-established resources based on the observed neurotoxic endpoints in published literature. The presence of any of the potential neurotoxicants in publicly available chemical compilations, regulatory lists, and guidelines worldwide is reported here solely to support future research on neurotoxicity of environmental chemicals. We do not claim responsibility for any errors or omission in compiled evidence supporting the neurotoxicity of chemicals in our resource, and hence, users are advised to exercise their own informed decision in using the compiled list of potential neurotoxicants in our resource. Further, this work on the compilation of a resource on potential neurotoxicants and their toxicological endpoints is solely based on our scientific understanding of the topic, and this does not necessarily reflect the views or policies of our employers or funders.