Oxychlordane

Oxychlordane



ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.22764052173913
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor153.840907710204
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor511.143194217391
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor2.97086328779982
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor2.15884707394817
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor374.246193021135
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.28320338461538
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor138.8024751336
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor214.240207
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor2.68170989384615
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor1.96672206394429
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor378.560598211546
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.49975613461539
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor143.362248707993
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor243.117303423077
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor2.65450499665385
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor1.91899925111088
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor360.258378944035
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.92479551351351
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor152.645993841373
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor329.077918540541
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor2.65026442360199
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor1.82880359783652
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor329.667424176878
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.1999208
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor158.864543158968
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor329.555476
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor2.51246272567578
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.85395979398466
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor301.4519794791
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor10.0911817575758
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor163.591216379367
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor443.651117121212
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor2.72776836424242
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor2.15319518920342
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor325.713204520736
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor11.386271875
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor171.258765950772
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor865.26803125
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor3.552197185
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor2.05693682365493
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor387.551410170127
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.0215177497560925
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.153924975425331
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor0.989761672844922
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor171.71704094518
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.297045105331804
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor0.231325464183874
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor36.9634041110656
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.00367425921432392
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00111847375308975
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.0403546812051614
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor3.76108340264655
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.00102252099282013
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.00909578684147518
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.0658742703982107
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.00189196043242473
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00225949967282225
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.0590644167996067
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-1.59484935655076
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.00173501671321333
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.0165227671252948
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-1.00183415983636
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.000203559952545454
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00190506590711689
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.20687495841444
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor14.4710418057018
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.0491421833341197
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.0167081361741681
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor3.58732077416483
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.00311836405790069
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0301660102079395
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.000716019871894521
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-27.1956631517013
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.0312285404478491
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.00777717626602827
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-2.46458418985559
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-1.17215318166376e-05
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0197357712092574
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.0580100895377093
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-67.9967580571691
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.158105302966433
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.00564622383003988
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-13.8267630442781
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.0148604721748838
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.122331627835538
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.50965548559582
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor101.896717321125
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.00312352206889055
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-0.00598265290775618
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-4.500000928975
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor17.2120170171714
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor16.3912408086202
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor3.6423
PaDEL2DALogp2Square of AlogPALOGP descriptor13.26634929
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor26.5599423122994
PaDEL2DAMRMolar refractivityALOGP descriptor78.1321
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor18.2511754864348
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor18.0309111338906
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor38.509172
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor15.3272713427926
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.745853073490753
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.389056210433101
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.230800284308199
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.142526387929776
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.0756934545265553
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.0440320824217855
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.0265242537588719
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptor0.0149374702336765
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.066203609404488
Pybel1DatomsNumber of atomsConstitutional descriptor23
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor212.235732
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor3538.3408773347
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor11756.293467
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor68.329855619396
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor49.6534827008078
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor8607.66243948611
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor215.363288
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor3608.8643534736
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor5570.245382
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor69.72445724
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor51.1347736625514
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor9842.57555350019
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor441.987319000001
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor7454.83693281565
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor12642.099778
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor138.034259826
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor99.7879610577655
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor18733.4357050898
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor660.434868
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor11295.8035442616
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor24351.765972
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor196.119567346547
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor135.331466239902
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor24395.389389089
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor551.995248
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor9531.87258953806
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor19773.32856
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor150.747763540547
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor111.237587639079
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor18087.118768746
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor333.008998
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor5398.5101405191
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor14640.486865
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor90.01635602
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor71.0554412437128
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor10748.5357491843
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor91.090175
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor1370.07012760618
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor6922.14425
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor28.41757748
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor16.4554945892394
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor3100.41128136102
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.494908244390128
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor3.54027443478261
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor22.7645184754332
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor3949.49194173913
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor6.83203742263148
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor5.3204856762291
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor850.158294554509
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.0955307395724218
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0290803175803335
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.0492217113342
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor97.7881684688103
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.0265855458133233
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.236490457878355
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.71273103035348
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.098381942486086
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.117493982986757
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-3.07134967357955
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-82.9321665406398
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.0902208690870929
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.859183890515329
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-52.0953763114908
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.0150634364883636
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.14097487712665
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-15.3087469226686
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor1070.85709362193
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor3.63652156672485
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-1.23640207688844
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor265.461737288197
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.187101843474041
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.80996061247637
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.0429611923136712
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-1631.73978910208
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-1.87371242687094
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.466630575961696
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-147.875051391336
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.00038681054994904
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.651280449905494
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor1.91433295474441
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-2243.89301588658
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-5.2174749978923
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.186325386391316
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-456.283180461179
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.118883777399071
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.978653022684304
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor4.07724388476656
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor815.173738568997
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.0249881765511244
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-0.0478612232620494
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-36.0000074318
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor15.3805133641883
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor16.2886483538355
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.778357722075991
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.384900344605071
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.224465011029245
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.140667512727528
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.071571520664587
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.0404573601205941
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.0237602476911602
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptor0.0124337409866788
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor2.00470606618448
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.304500938293055
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.341104835722457
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor15.8190106984635
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor7.30199179696011
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor34.9758565912126
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.8
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor519.647741875786
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.354990742571388
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.663227413275858
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.841623029735489
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.878198667623689
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.91477430551189
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.93306212445599
Pybel1DbondsNumber of bondsConstitutional descriptor26
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor9.648828
PaDEL2DC2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types descriptor2
PaDEL2DC2SP3Singly bound carbon bound to two other carbons PaDEL Carbon Types descriptor4
PaDEL2DC3SP3Singly bound carbon bound to three other carbons PaDEL Carbon Types descriptor4
RDKit2DCalcNumBridgeheadAtomsNumber of bridgehead atomsTopological descriptor2
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor14.1712083963243
RDKit2DChi0nSimilar to Hall Kier Chi0v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor8.74136515129619
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor14.7887967194438
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor8.55923662952823
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor5.38562048977499
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor8.46780758131156
RDKit2DChi2nSimilar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor5.31541094829205
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor9.65199547425753
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 descriptor4.70680542054614
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor10.2459120465797
RDKit2DChi4nSimilar to Hall Kier Chi4v, but uses nVal instead of valence.This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor3.79204082975003
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor7.79827242252682
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor2.83562091082059
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor1.36999021757943
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor0.521739130434782
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.347826086956522
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.173913043478261
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor0.0869565217391308
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor4.94539
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor80.145
Pybel1DdbondsNumber of double bondsConstitutional descriptor1
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.32516436346775
PaDEL2DDELSSum of all atoms intrinsic state differences. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor7.71850245653817
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 descriptor40.7993209876543
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.27659049592742
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor1.9983310417123
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.37679148278179
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor-320.569816068323
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor886.866825235911
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor84.21168537585
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.18979279618057
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.19637666282595
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.23894244837768
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.486669758854215
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.453575158736939
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.794423221911956
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.541948578038653
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.433441766570137
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.434935599625328
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.501416193289
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.457355177526725
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.453444064850528
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.66248485054514
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.461732941815588
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.414800791584933
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.420662066144603
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.404234132318686
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.381139427086807
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.369571272339957
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.541422969255204
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.373109962927546
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.341550238025503
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.34077899705602
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.333292122769996
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor214
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.768283477000081
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor56.7210994841188
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor164.258544176181
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor52.1854885956299
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor53.6049835731579
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor45.0207775556654
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor54.7880483399393
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor58.0047069099122
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor55.5949869433619
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor45.2379736412478
RDKit2DEState_VSA1MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor30.4369252437628
RDKit2DEState_VSA2MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor22.0864451381369
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor97.5443820756602
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor11.04765
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.58146
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor15
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor1.5
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor13.5
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.78947
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.07895
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.71053
PaDEL2DETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom descriptor0.08146
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-12
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.63158
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.45326
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.04818
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.40507
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.14926
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.90228
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor1.02907
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.44902
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.85409
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor1.02907
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor30.05312
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.8548
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor1.1988
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor5.51696
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor1.66156
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor6.89764
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor35.57008
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor8.5592
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor1.58174
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.04499
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.06309
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.29037
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.08745
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.36303
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.56503
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.51724
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom descriptor0.18103
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.27155
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor419.777036188
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.478260869565217
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.766888978518851
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-1.13247575507369
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.115106405280903
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor0.842105263157895
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor1.31578947368421
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor1.84210526315789
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.233111021481149
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.34423832844453
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.025113725016837
RDKit1Dfr_alkyl_halideNumber of alkyl halidesConstitutional descriptor6
RDKit1Dfr_allylic_oxidNumber of allylic oxidation sites excluding steroid dienoneConstitutional descriptor2
RDKit1Dfr_bicyclicBicyclicConstitutional descriptor7
RDKit1Dfr_epoxideNumber of epoxide ringsConstitutional descriptor1
RDKit1Dfr_etherNumber of ether oxygensConstitutional descriptor1
RDKit1Dfr_halogenNumber of halogensConstitutional descriptor8
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor0.8
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor142.09
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.19485733355004
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.716464665434133
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.04643226742115
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.526093246821041
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.471459747165388
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.861056282264817
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.496338741268148
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor1.03131498060744
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.800174820829225
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.10652813889548
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.692047504603139
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.633492643515969
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.905860796579283
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.699482983693684
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.855599883016441
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.947392255280638
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.17345364935335
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.886788734475957
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.827152953527568
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.857940246882174
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.94693926435024
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor1.08485548919701
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.23109395809715
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.933890079390755
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor1.27961799982588
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.30703894414665
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.992626023571266
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.3140165719089
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor1.12831636012405
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.32865029344978
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.751374013600222
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor1.61436651415449
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.7496373141145
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.52645913494248
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1.41407451935243
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.333146219622673
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.618087994394244
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.0736225700105812
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.957695504427195
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.30384281690654
PaDEL2DGATS6sGeary autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1.26118551279165
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor1.0178898199843
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor7.80379217111783
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor4.53479439886749
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.720870117742654
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor7.5
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor7.05555555555555
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor5.77083333333333
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor2.31333333333333
PaDEL2DGGI5Topological charge index of order 5Topological Charge descriptor1.15361111111111
PaDEL2DGGI6Topological charge index of order 6Topological Charge descriptor0.04
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor6.40947070700708
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor0.541145404663923
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor2034.70998901914
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor45.1077597428551
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor12.6716792798201
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor7206.96724677808
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor84.8938587106163
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor19.3160142052493
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor2074.99852041785
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor45.5521516551946
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor12.7547689870676
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor2.02
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor5
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor1
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor19
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor419.733
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.465158607681756
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor-0.331707678956356
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.8
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.68794104523642
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor3.15357173847758
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor4.00182282562223
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor4.17573586910049
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor4.34964891257875
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor4.43660543431788
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.000498027610616
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor23946.912841997
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.340909090909091
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.176388888888889
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.120225694444444
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.0680392156862745
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge descriptor0.0549338624338624
PaDEL2DJGI6Mean topological charge index of order 6Topological Charge descriptor0.00666666666666667
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.767163419029228
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor14.6020843163586
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor3.57333815801497
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor1.15509984825161
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.238926117266425
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.230764341037954
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor12.7190082644628
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor2.81341265548945
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor0.864702570838807
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.254395719703088
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.256173553281373
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.238307577581774
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.237356247792201
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.265137914094402
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor3.64909747904061
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor3.51520747344514
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor4.64719263046001
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor3.84053981741853
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor3.44031956388652
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor3.44152683213464
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor3.70197958589265
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.06508280904912
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.04751018136811
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.53895527467851
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.10337920966436
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.95566464905391
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.97314230608549
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.96243854517259
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.69338873763379
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.6527564919936
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.05408074890734
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.67445072563999
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.59362215508877
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.58641109085359
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.59305699407129
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor148.850477455658
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor4.9778939058432
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.05613902947376
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.0022456183582
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor5.0192
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.0424347826087
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.170754807355429
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00726635654804651
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.0407721195034437
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.0219027964955864
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.00344230884288753
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.0393203008305441
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.00178214837032529
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.0879255709296016
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.01467922711424
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.0596753929962098
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor-0.00928765920826645
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.00584092005581202
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.0714264950622181
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.0271034062995417
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.00946009479861239
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0123765873722101
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.209014921561681
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.0842726017525635
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.165436771897746
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.0722278294485005
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.09705060614509
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.144920546676483
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.195978658593797
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.000723426549581809
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.158374864847476
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.105130634665622
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.0336200612131763
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.0666763316076124
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.000544737807136118
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.128216822219544
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.0586101595255431
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.395981422012024
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.532260253168715
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.0244081379019815
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.374066279251019
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.690614601588451
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.794748399325756
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.514927481613721
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.593398982187533
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.0105153123644355
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-0.025862491744535
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-0.121742059131071
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor6.65335648148148
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.347373295278238
PaDEL2DMAXDNMaximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor0.708854595336077
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 descriptor2.82944444444444
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 descriptor2.90947070700708
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 descriptor2.54224537037037
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptor2.15472222222222
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor6.65335648148148
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor6.40947070700708
PaDEL2DmaxHCHnXMaximum atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.321640089163237
PaDEL2DmaxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.465158607681756
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.18468105132789
PaDEL2DmaxsClMaximum atom-type E-State: -ClElectrotopological State Atom Type descriptor1.29608367626886
PaDEL2DmaxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptor6.40947070700708
PaDEL2DmaxsssCHMaximum atom-type E-State: >CH-Electrotopological State Atom Type descriptor1.18156207133059
PaDEL2DmaxssssCMaximum atom-type E-State: >C<Electrotopological State Atom Type descriptor0.950925925925926
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2.15472222222222
PaDEL2DmaxwHBdMaximum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.321640089163237
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor2.0781
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor7.38313699808574
PaDEL2DMDEC.34Molecular distance edge between all tertiary and quaternary carbons MDE descriptor12.5893807610598
PaDEL2DMDEC.44Molecular distance edge between all quaternary carbons MDE descriptor2.94168275343288
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor1.47011046133853
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.40317266336891
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor28.3887389114748
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor52.4577429601804
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor71.2634202079307
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor72.3945354281045
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor76.478783487235
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor79.5195532854959
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.142870370370371
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.18468105132789
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor2.12839163237311
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-1.57944444444444
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.12699588477366
PaDEL2DminHCHnXMinimum atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.321640089163237
PaDEL2DminHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.291712105624143
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.347373295278238
PaDEL2DminsClMinimum atom-type E-State: -ClElectrotopological State Atom Type descriptor1.12699588477366
PaDEL2DminssOMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptor6.40947070700708
PaDEL2DminsssCHMinimum atom-type E-State: >CH-Electrotopological State Atom Type descriptor0.792776063100137
PaDEL2DminssssCMinimum atom-type E-State: >C<Electrotopological State Atom Type descriptor0.541145404663923
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2.12839163237311
PaDEL2DminwHBdMinimum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.321640089163237
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.022
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.645
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.696
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor1.952
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor10.816
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor1.698
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.57
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor5.0192
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor80.415
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor423.765
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor6.05776495202763
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor2909.49878128585
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.07411016112927
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor1.55666286185697
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor2708.7526834556
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor1.44925810982028
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor1869.06160131235
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.979150533715179
PaDEL2DMPC10Molecular path count of order 10Path Count descriptor118
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor43
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor72
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor107
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor154
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor192
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor212
PaDEL2DMPC8Molecular path count of order 8Path Count descriptor211
PaDEL2DMPC9Molecular path count of order 9Path Count descriptor181
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor1.07450980392157
Pybel2DMRmolar refractivityMolecular property descriptor80.859
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.09696317172805
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.892404428357773
Pybel2DMWMolecular weightPaDEL Weight descriptor423.76216
PaDEL2DMWMolecular weightPaDEL Weight descriptor419.777036188
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor13.2801446016794
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor4.87519732320115
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor5.90536184805457
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor6.95939851213398
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor8.01002752848173
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor9.0642735958414
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor10.1176710824788
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor11.171969190059
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor12.2258801747751
PaDEL2Dn3HeteroRingNumber of 3-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2Dn3RingNumber of 3-membered ringsRing Count descriptor1
PaDEL2Dn5RingNumber of 5-membered ringsRing Count descriptor3
PaDEL2DnAtomNumber of atomsAtom Count descriptor23
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor2
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor22
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor26
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor1
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor1
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor1
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor25
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor25
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor21
PaDEL2DnCNumber of carbon atomsAtom Count descriptor10
PaDEL2DnClNumber of chlorine atomsAtom Count descriptor8
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor2
PaDEL2DnF10HeteroRingNumber of 10-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnF10RingNumber of 10-membered fused ringsRing Count descriptor1
PaDEL2DnF6HeteroRingNumber of 6-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnF6RingNumber of 6-membered fused ringsRing Count descriptor2
PaDEL2DnF8RingNumber of 8-membered fused ringsRing Count descriptor1
PaDEL2DnF9HeteroRingNumber of 9-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnF9RingNumber of 9-membered fused ringsRing Count descriptor2
PaDEL2DnFRingNumber of fused ringsRing Count descriptor6
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor4
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor9
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHCHnXCount of atom-type H E-State: CHnXElectrotopological State Atom Type descriptor1
PaDEL2DnHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor4
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor19
PaDEL2DnHeteroRingNumber of rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnONumber of oxygen atomsAtom Count descriptor1
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor1
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.640109755408138
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.930721061267856
PaDEL2DnRingNumber of ringsRing Count descriptor4
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor8
PaDEL2DnsClCount of atom-type E-State: -ClElectrotopological State Atom Type descriptor8
PaDEL2DnssOCount of atom-type E-State: -O-Electrotopological State Atom Type descriptor1
PaDEL2DnsssCHCount of atom-type E-State: >CH-Electrotopological State Atom Type descriptor4
PaDEL2DnssssCCount of atom-type E-State: >C<Electrotopological State Atom Type descriptor4
PaDEL2DnT10HeteroRingNumber of 10-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnT10RingNumber of 10-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnT5RingNumber of 5-membered rings (includes counts from fused rings)Ring Count descriptor3
PaDEL2DnT6HeteroRingNumber of 6-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor2
PaDEL2DnT8RingNumber of 8-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnT9HeteroRingNumber of 9-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnT9RingNumber of 9-membered rings (includes counts from fused rings)Ring Count descriptor2
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor10
RDKit1DNumAliphaticCarbocyclesThe number of aliphatic (containing at least one non-aromatic bond) carbocycles for a moleculeConstitutional descriptor3
RDKit1DNumAliphaticHeterocyclesThe number of aliphatic (containing at least one non-aromatic bond) heterocycles for a moleculeConstitutional descriptor1
RDKit1DNumAliphaticRingsThe number of aliphatic (containing at least one non-aromatic bond) rings for a moleculeConstitutional descriptor4
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor1
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor9
RDKit1DNumSaturatedCarbocyclesThe number of saturated carbocycles for a moleculeConstitutional descriptor2
RDKit1DNumSaturatedHeterocyclesThe number of saturated heterocycles for a moleculeConstitutional descriptor1
RDKit1DNumSaturatedRingsThe number of saturated rings for a moleculeConstitutional descriptor3
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor106
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2
PaDEL2DnwHBdCount of E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor1
PaDEL2DnXNumber of halogen atoms (F, Cl, Br, I, At, Uus)Atom Count descriptor8
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.49261741151095
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.487176227358636
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.502930479802058
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.504115702187582
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.492205051721183
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.491570831861468
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.510091942729601
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.27878009666571
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.283766546689689
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.274771909845199
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.276093085257852
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.279796106687669
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.28183398011803
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.2704023797995
RDKit3DPBFPlane of Best FitGeometrical descriptor0.922822527290767
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor4.73686295380005
RDKit2DPEOE_VSA10MOE Charge VSA Descriptor 10MOE-type descriptor15.8523109706305
RDKit2DPEOE_VSA11MOE Charge VSA Descriptor 11MOE-type descriptor9.39358674651346
RDKit2DPEOE_VSA5MOE Charge VSA Descriptor 5MOE-type descriptor34.8028196706975
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor58.0046994511626
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor11.8358120923228
RDKit2DPEOE_VSA9MOE Charge VSA Descriptor 9MOE-type descriptor15.4416605724329
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.333333333333333
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor3.17805383034795
PaDEL2DpiPC10Conventional bond order ID number of order 10Path Count descriptor5.33271879326537
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor3.87120101090789
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor4.4188406077966
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor4.86753445045558
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor5.26269018890489
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor5.51342874616498
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor5.67675380226828
PaDEL2DpiPC8Conventional bond order ID number of order 8Path Count descriptor5.75574221358691
PaDEL2DpiPC9Conventional bond order ID number of order 9Path Count descriptor5.68697535633982
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor1868.81418103889
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor2717.26013108474
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor2919.52148088623
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor460.568773114863
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-680.128393687424
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-69.1291925465906
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor139.998957046539
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor206.738431548487
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor15.0824928292594
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.393597855178412
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1.38617580766341
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor2.99013661152004
PaDEL3DRDF100eRadial distribution function - 100 / weighted by relative Sanderson electronegativitiesRDF descriptor5.37030716869887e-210
PaDEL3DRDF100iRadial distribution function - 100 / weighted by relative first ionization potentialRDF descriptor4.44745818342487e-210
PaDEL3DRDF100mRadial distribution function - 100 / weighted by relative massRDF descriptor2.92122305850036e-209
PaDEL3DRDF100pRadial distribution function - 100 / weighted by relative polarizabilitiesRDF descriptor5.71439977316106e-210
PaDEL3DRDF100sRadial distribution function - 100 / weighted by relative I-stateRDF descriptor3.25123475709085e-210
PaDEL3DRDF100uRadial distribution function - 100 / unweightedRDF descriptor3.35344026752144e-210
PaDEL3DRDF100vRadial distribution function - 100 / weighted by relative van der Waals volumesRDF descriptor3.99048184056684e-210
PaDEL3DRDF105eRadial distribution function - 105 / weighted by relative Sanderson electronegativitiesRDF descriptor3.10844335830957e-316
PaDEL3DRDF105iRadial distribution function - 105 / weighted by relative first ionization potentialRDF descriptor2.5742795422781e-316
PaDEL3DRDF105mRadial distribution function - 105 / weighted by relative massRDF descriptor1.69086351761302e-315
PaDEL3DRDF105pRadial distribution function - 105 / weighted by relative polarizabilitiesRDF descriptor3.30761120027422e-316
PaDEL3DRDF105sRadial distribution function - 105 / weighted by relative I-stateRDF descriptor1.88188102541367e-316
PaDEL3DRDF105uRadial distribution function - 105 / unweightedRDF descriptor1.94103965534167e-316
PaDEL3DRDF105vRadial distribution function - 105 / weighted by relative van der Waals volumesRDF descriptor2.30977230915598e-316
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor1.63776217690261
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor2.0953426398377
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.145620771191184
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor0.692778384036026
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor1.23860355572782
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor1.73506692480839
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor0.470060605102119
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor10.6763854611805
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor10.5241924908828
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor10.7650601819322
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor9.65243895181052
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor11.5709345825396
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor10.2637488286528
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor9.92435329561125
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor1.26906395527488
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor1.59765304438628
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.279652651556857
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor0.55139787259295
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor1.00729877926577
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor1.30341395235495
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.389866737913965
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor11.2993839398957
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor11.1342538615322
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor11.2288839806171
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor9.58723734861489
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor13.2572502806956
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor10.6680358767056
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor10.0031693398704
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor12.2203815165872
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor12.1012313555703
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor17.8948326002006
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor8.84640641681199
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor13.7557327507272
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor10.2446399381339
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor8.02933037441069
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor18.7490044457506
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor18.9217958734988
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor52.787983782984
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor14.8242469992354
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor14.1784594470216
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor14.9401394813849
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor11.0089309660243
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor21.9994138987091
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor21.5487080227254
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor50.8094149993163
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor20.0148917383562
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor16.9222685332379
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor17.7351676008979
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor16.1300622703549
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor15.5381485480372
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor16.9856946941181
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor14.4874630785882
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor9.91433857402081
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor11.7434331932788
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor13.7107501747355
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor7.74384620639058
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor6.03488158716275
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor5.90670280781495
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor10.6418587751203
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor5.24811448852958
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor4.22708412941914
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor4.84259089574532
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor4.19235510170643
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor14.2724238431202
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor12.8032798965043
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor50.0176788406243
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor12.6618431493627
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor11.1250497301721
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor9.92701213371382
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor9.6160737971227
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor5.99527393497467
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor6.24171384307619
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor11.2992991374586
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor4.06280576187211
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor3.72619275440485
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor4.63446007179038
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor2.73988664173883
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor3.59745969297018
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor2.97952530741798
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor19.5645765349204
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor3.82746863983041
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor2.17793454672944
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor2.24656842114506
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor2.67275474106153
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor1.45263069947127e-08
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor1.20300647410136e-08
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor7.90170498908181e-08
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor1.54570535330413e-08
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor8.79436365738168e-09
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor9.07082244724747e-09
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor1.07939755496228e-08
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor0.000157187691417
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor0.000130176107728
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor0.00085503546493
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor0.0001672592051
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor9.51629152055803e-05
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor9.81544476691888e-05
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor0.000116800512235
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor0.034086534065531
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor0.028229006295569
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor0.185416524918653
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor0.036270566359263
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor0.020636310144149
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor0.021285031251441
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor0.025328475806594
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor1.42568328427479e-21
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor1.18068978001424e-21
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor7.75512229247603e-21
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor1.51703133179126e-21
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor8.63122145685507e-22
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor8.9025517238293e-22
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor1.05937390126543e-21
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor1.15010946071308e-62
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor9.52471352606455e-63
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor6.25611565762349e-62
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor1.22380061977005e-62
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor6.96287146277955e-63
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor7.18175563605062e-63
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor8.54604918018428e-63
PaDEL3DRDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor1.78949792464405e-125
PaDEL3DRDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor1.48198546920515e-125
PaDEL3DRDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor9.73412215799801e-125
PaDEL3DRDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor1.90415672948102e-125
PaDEL3DRDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor1.08337897024879e-125
PaDEL3DRDF95uRadial distribution function - 095 / unweightedRDF descriptor1.11743596979413e-125
PaDEL3DRDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor1.32971145740891e-125
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.92170939643738
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor4
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.230950186751894
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor5.0775977131742
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.363636363636364
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.155444122492934
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.07829060356262
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor23.976
Pybel1DsbondsNumber of single bondsConstitutional descriptor25
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor3.33041757644555
PaDEL2DSC.4Simple cluster, order 4ChiCluster descriptor0.409517796864425
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor2.74967064747189
PaDEL2DSC.6Simple cluster, order 6ChiCluster descriptor0.92516378342595
PaDEL2DSCH.3Simple chain, order 3ChiChain descriptor0.204124145231932
PaDEL2DSCH.4Simple chain, order 4ChiChain descriptor0.439826405627447
PaDEL2DSCH.5Simple chain, order 5ChiChain descriptor0.324781400830624
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor1.44991408859306
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor3.88973297453922
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor4.28311385459534
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor16.2880281207133
PaDEL2DSHCHnXSum of atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.321640089163237
PaDEL2DSHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type descriptor1.42003429355281
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor170.272971257485
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.373144230505405
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.697143483191376
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.884661880283042
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.923107920188694
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.961553960094347
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.980776980047174
RDKit2DSlogP_VSA12MOE logP VSA Descriptor 12MOE-type descriptor92.8075191218601
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor30.6229855853497
RDKit2DSlogP_VSA3MOE logP VSA Descriptor 3MOE-type descriptor4.73686295380005
RDKit2DSlogP_VSA4MOE logP VSA Descriptor 4MOE-type descriptor11.8358120923228
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor10.0645727042272
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.92676818151388
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.22642148664178
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor5.53874371732154
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.789265368688305
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.371419833988604
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.267314559842809
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor5.42647058823522
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor4.73686295380005
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor92.8075191218601
RDKit2DSMR_VSA4MOE MR VSA Descriptor 4MOE-type descriptor11.8358120923228
RDKit2DSMR_VSA5MOE MR VSA Descriptor 5MOE-type descriptor30.6229855853497
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor10.0645727042272
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor22.5204622754491
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor14.1712083963243
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor8.55923662952823
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor9.92441222525254
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor10.2618999309439
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor8.09919963434142
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor6.78094069295496
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor5.09265672170341
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptor3.16674368953942
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor103.47670228704
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor106.982500441665
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor85.9817886590737
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor109.748510995903
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor118.663153820006
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor111.871797480499
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor86.473852867019
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor113.442198968238
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor328.517088352362
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor104.798095555322
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor107.821630932525
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor90.0112331822135
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor110.288534669216
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor118.878186355473
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor112.05469691618
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor90.4443096381813
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor10.3912473741024
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor17.9998079035095
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor30.5847222790192
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor76.5978989465371
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor194.941032738823
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor72.1723489772858
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor73.7196383388399
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor64.4905547900695
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor75.4691329552426
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor79.7571283050084
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor76.0294665425371
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor64.722344148796
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor24.7137254901961
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.639047472457172
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor5.97064205095987
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor17.290373071177
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor5.51568923975377
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor5.67482268065924
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor4.73743332537966
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor5.80465971943241
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor6.25674665028803
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor5.89761562716739
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.76022682306217
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor56.7210994841188
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor164.258544176181
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor52.1854885956299
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor53.6049835731579
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor45.0207775556654
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor54.7880483399393
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor58.0047069099122
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor55.5949869433619
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor45.2379736412478
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor4.11665039592441
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor4.11231032442914
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor4.4302919054893
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor4.08238542214253
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor4.20170825640591
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor4.06251913951046
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.69846732561355
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.67842015391294
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor4.08261389121689
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.61446135890125
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor3.85714422141436
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.59987526886066
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.98025814883912
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.98504373858394
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor3.81376251132883
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.93647599030407
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor3.04610971598556
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.87806472384248
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.91283880560672
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.88420173508153
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor3.63215967417985
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.89704812479046
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor2.84690082584265
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.83861723483134
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.65999350495691
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.65419718157712
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor3.46490189817993
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.58355781458424
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor2.62063844463545
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.52911848492974
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.47550684736383
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.4734038481471
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor3.38775852784855
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.42708530076966
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor2.35560366949838
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.34356893242596
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.83350554386346
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.79315529314171
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor3.24556428963134
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.83635435905968
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor1.65159502435465
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.67569321422062
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.74970350258799
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.71465067539771
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor2.95683916868712
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.77109554812094
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor1.59567907097098
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.59484507884106
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.72251420620302
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.71896411811882
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.73662147729937
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.76695136559019
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.73443215968302
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.79017488425408
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.4893717174472
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.49975702583269
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.41829519393382
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.50904434522417
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.58924854617972
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.5470686302591
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.20238326149164
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20829089234787
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.09595282778861
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.25120719220337
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.27642338555021
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.29017375887017
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.05620519176045
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.0435593772933
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.04519471539449
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.12632629219596
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor1.04268189855755
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.16396356811817
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.211313783605842
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.210983589602237
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.5144814787198
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.57198675035281
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.206713760986377
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.551206246212386
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.00121568674943796
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.0119375309423169
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.274360188599744
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.204512719124716
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.14708778285465
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.284521940863672
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.148054125703231
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.108108372252086
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.0223119632647722
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.0688564605396685
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.0581141680409268
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.158028269833659
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.444794659142977
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.45130687409818
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.50749311947952
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.264259708139365
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.253076276441477
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.134840081529365
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor11.0150983269899
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor3.80666248977032
PaDEL2DSRW3Self-returning walk count of order 3WalkCount descriptor1.94591014905531
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor5.37989735354046
PaDEL2DSRW5Self-returning walk count of order 5WalkCount descriptor4.51085950651685
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor7.17395831975679
PaDEL2DSRW7Self-returning walk count of order 7WalkCount descriptor6.91671502035361
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor9.06612352121577
PaDEL2DSRW9Self-returning walk count of order 9WalkCount descriptor9.19553125632248
PaDEL2DSsClSum of atom-type E-State: -ClElectrotopological State Atom Type descriptor9.87855741370622
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor25.2301529497451
PaDEL2DSssOSum of atom-type E-State: -O-Electrotopological State Atom Type descriptor6.40947070700708
PaDEL2DSsssCHSum of atom-type E-State: >CH-Electrotopological State Atom Type descriptor4.1425634430727
PaDEL2DSssssCSum of atom-type E-State: >C<Electrotopological State Atom Type descriptor3.21839334705075
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor27.9320987654321
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor20.5253018522288
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor4.28311385459534
PaDEL2DSwHBdSum of E-States for weak hydrogen bond donorsElectrotopological State Atom Type descriptor0.321640089163237
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor12.7373531260189
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor210.318904029975
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor354.062846738676
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor4.25523099447481
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.892380711718626
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor2.99144942834561
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.51907341689024
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor598.974523365522
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor21.6972176128392
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor361.610513076301
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor660.048395367676
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor6.92300016723813
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor1.46097308772096
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor4.87583089636114
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.52283602059475
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor937.367321700273
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor30.7530488597488
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor518.465626873767
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor1180.9983362932
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor9.42192163372714
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor1.99335362622211
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor6.28126350940235
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.41727532085102
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor1175.1229330328
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor40.6520605402225
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor694.54457296088
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor1559.01192060707
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor11.4427627919212
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor2.45940709187635
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor7.98877649894597
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor4.37687389634757
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor1365.4527865403
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor53.4632135849677
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor866.735478049407
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor2406.23933531579
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor14.6451164784597
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor3.26768196789853
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor11.0218353570753
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor5.28580693173862
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor1729.21423885114
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor69.7498970314118
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor1048.64510191717
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor5473.54692712962
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor22.4879995301938
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor4.90253409997588
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor11.9894268642378
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor6.13451277664314
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor2420.00455377926
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor7.40756902572353
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor553.548920086833
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor7.21547414680685
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor38.8226440404377
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor72.5321499849844
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor92.0419249893113
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor96.0419249893113
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor100.041924989311
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor102.041924989311
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor9.24022865404586
PaDEL2DtopoDiameterTopological diameterTopological descriptor6
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor12.53
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor4
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor0.5
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor7.61836975272288
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor1331
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor7.5207764150628
RDKit2DTPSATopological polar surface areaMolecular property descriptor12.53
Pybel2DTPSATopological polar surface areaMolecular property descriptor12.53
PaDEL2DTPSATopological polar surface areaMolecular property descriptor47.018810074569
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor6.98960636802921
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor11.3142305940583
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor7.00108022907372
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor7.25747512513653
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor122.609923856705
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 descriptor259.932780319495
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor5.24792751344359
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor3.26602701327277
PaDEL2DVC.4Valence cluster, order 4ChiCluster descriptor0.401529378372326
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor3.00420843564617
PaDEL2DVC.6Valence cluster, order 6ChiCluster descriptor1.07929750349309
PaDEL2DVCH.3Valence chain, order 3ChiChain descriptor0.117851130197758
PaDEL2DVCH.4Valence chain, order 4ChiChain descriptor0.269713384444167
PaDEL2DVCH.5Valence chain, order 5ChiChain descriptor0.244907607269187
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor1.14777611571309
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor3.28848498786495
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor37.3804360325623
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.10515813679258
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0290402157305969
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.144962639719361
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.140025839731602
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.214189718056202
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.273407005137097
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.142571966971244
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.180847843850308
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.211733326984111
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.00553463877855684
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.00152843240687352
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.0076296126168085
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.00736978103850535
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.0112731430555896
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.0143898423756367
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.00750378773532861
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.00951830757106883
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.0111438593149532
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-4.27935099451163
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-6.72423995459579
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-3.66943053105055
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-3.73526377739527
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-2.92769693507871
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-2.46390809216709
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-3.70102591322525
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-3.24918856163294
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-2.94961260663799
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor35.5023026955287
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor60.0362989760039
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor39.1756807268236
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor14.7887967194438
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor8.46780758131156
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor9.65199547425752
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor10.128060916382
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor7.65815271111081
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor6.23043345857149
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor4.56196755670276
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptor2.6359530891759
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor10.716495919647
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor18.2441664660913
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor30.7650844973272
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor136.081848778633
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor309.699612615915
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor131.719620029151
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor132.35916979625
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor130.085217536368
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor142.412652547916
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor129.289610948173
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor135.439927084203
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor130.120240838299
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor7.16220256729649
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor16.2999796113639
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor6.93261158048166
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor6.96627209453949
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor6.84659039665096
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor7.49540276567978
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor6.80471636569334
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor7.12841721495804
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor6.84843372833152
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor9.33518741453181
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor10.8976453886694
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor9.27328358835408
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor9.28248650036365
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor9.24956053489338
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor9.42158480966686
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor9.23790437482997
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor9.32620357897853
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor9.25007200974472
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor33.0389450241361
RDKit2DVSA_EState1VSA EState Descriptor 1MOE-type descriptor3.87559161627614
RDKit2DVSA_EState10VSA EState Descriptor 10MOE-type descriptor51.3335133219955
RDKit2DVSA_EState2VSA EState Descriptor 2MOE-type descriptor-2.69606481481481
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor-1.29214506172839
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor-0.78587962962963
RDKit2DVSA_EState7VSA EState Descriptor 7MOE-type descriptor-0.37945987654321
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor33.1543119492955
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor35.1195350760711
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor276.602742652815
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-408.463165615177
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-41.5167622555964
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor523
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor48
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor84.0788558584037
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor124.160430572203
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor9.05805848364394
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor38.1703360722625
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor2.00896505643487
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor23.1641109352122
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor2.99376367860411
PaDEL2DXLogPXLogPXLogP descriptor3.433
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor130
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor106.747009210313
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor81.0805441045332
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor54.9529050971807
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor53.4168239065373
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor48.3696999944233
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor44.6392171028607
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DISCLAIMER

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