Citalopram

ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.59229004444444
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor162.903181901594
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor87.020426381106
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.5219627555962
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor4.53225308641975
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor222.292439936134
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.63563276595745
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor144.301535835551
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor91.0795160390469
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.85809362787234
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor3.09810874704492
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor268.502498473827
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.65947156626507
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor154.119982648561
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor74.8834050683181
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.59163175277699
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor2.82195448460509
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor226.943719239041
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.56833848148148
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor153.361696574058
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor63.3806618844592
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.49093068562351
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor2.84529320987654
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor204.637724875932
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.48535496969698
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor159.414092597265
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor49.975878224897
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.29142901585962
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor2.49305555555555
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor171.29428178137
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.38128182945737
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor157.069940714547
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor47.5446701227536
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.308543239387
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor2.32439707149009
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor169.412328467529
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.36047827692309
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor160.992453239956
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor47.4206817574401
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.20993180503279
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor2.56944444444445
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor156.102467266162
PaDEL2DAATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.54834127433629
PaDEL2DAATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor163.813341313211
PaDEL2DAATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor47.9461825946196
PaDEL2DAATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.20072746445816
PaDEL2DAATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor2.74410029498525
PaDEL2DAATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor158.827342499673
PaDEL2DAATS8eAverage Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.57414033684211
PaDEL2DAATS8iAverage Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor162.949764421595
PaDEL2DAATS8mAverage Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor42.9384940171959
PaDEL2DAATS8pAverage Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor1.20989348719145
PaDEL2DAATS8sAverage Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor3.18450292397661
PaDEL2DAATS8vAverage Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor155.165880978306
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.0102863791955633
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0732385698765432
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.96162093032651
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor35.0525385803573
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.239449137575257
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor1.63595336076818
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor51.6217438051835
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.00297700417304137
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.000150771021801957
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.183659478720145
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor1.79663296793886
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.0106698899262955
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.0198221842804191
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.127991892230342
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.00170682458613056
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00696700254053249
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.295920087277315
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor2.17067897955069
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.0373972527330247
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.0590841968697836
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor7.83357489378871
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.00113161734723457
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00496572954732511
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.128345615250902
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-3.46317313357667
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.0271967487490295
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.00572187928669406
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-5.69792855033671
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.000622027211666926
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00603741432098762
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.0919582035368413
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.41851104394591
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.0121147080703577
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.0524879193166232
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.88136363745461
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.000800888542703388
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0019479321045076
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.136478353351276
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-1.48655039310833
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.0162110674010389
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.0189840335598302
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-3.72413304158268
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.00151005480065423
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0174923456790124
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.171471981090739
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor5.54380319754247
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.00620925835976243
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.20854925081777
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor1.68046484423189
PaDEL2DAATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.00065237961617623
PaDEL2DAATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00798103909974868
PaDEL2DAATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-0.129710980300424
PaDEL2DAATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-0.241991401543405
PaDEL2DAATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.00877155307480541
PaDEL2DAATSC7sAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor-0.0700910751787514
PaDEL2DAATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor1.52576730656534
PaDEL2DAATSC8cAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.000751200436088467
PaDEL2DAATSC8eAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.011446080519818
PaDEL2DAATSC8iAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.368147277700165
PaDEL2DAATSC8mAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor-11.5333668750834
PaDEL2DAATSC8pAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-0.0687526148896216
PaDEL2DAATSC8sAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor-0.260834777272399
PaDEL2DAATSC8vAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-16.8223348860055
Pybel1DabondsNumber of aromatic bondsConstitutional descriptor12
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor72.8432940242569
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor75.0497917151129
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor1.7385
PaDEL2DALogp2Square of AlogPALOGP descriptor3.02238225000001
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor66.2280342899733
PaDEL2DAMRMolar refractivityALOGP descriptor98.3589
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor7.20363981137779
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor60.0464786550374
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor52.761653
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor74.5065322395695
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.71485374044012
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.444141506444901
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.282935361836987
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.172800647677636
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.106616038589739
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.0675389864236848
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.0439031462019276
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptor0.0289569776142718
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.248313264776172
Pybel1DatomsNumber of atomsConstitutional descriptor45
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor341.653052
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor7330.64318557173
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor3915.91918714977
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor68.4883240018289
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor203.951388888889
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor10003.159797126
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor358.87474
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor6782.1721842709
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor4280.7372538352
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor87.3304005099999
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor145.611111111111
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor12619.6174282699
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor635.736140000001
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor12791.9585598306
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor6215.32262067041
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor132.10543548049
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor234.222222222222
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor18836.3286968404
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor817.380556
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor16563.0632299982
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor6845.1114835216
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor161.020514047339
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor307.291666666667
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor22100.8742866007
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor988.066856000001
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor21042.660222839
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor6596.81592568641
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor170.46863009347
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor329.083333333333
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor22610.8451951408
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor952.185356000001
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor20262.0223521765
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor6133.26244583521
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor168.802077880923
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor299.847222222222
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor21854.1903723112
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor956.862176000001
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor20929.0189211943
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor6164.68862846721
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor157.291134654262
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor334.027777777778
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor20293.3207446011
PaDEL2DATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor852.962564000001
PaDEL2DATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor18510.9075683928
PaDEL2DATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor5417.91863319201
PaDEL2DATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor135.682203483772
PaDEL2DATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor310.083333333333
PaDEL2DATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor17947.489702463
PaDEL2DATS8eBroto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor719.543332000001
PaDEL2DATS8iBroto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor15480.2276200516
PaDEL2DATS8mBroto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor4079.15693163361
PaDEL2DATS8pBroto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor114.939881283188
PaDEL2DATS8sBroto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor302.527777777778
PaDEL2DATS8vBroto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor14740.7586929391
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.462887063800348
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor3.29573564444444
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor88.2729418646931
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor1577.36423611608
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor10.7752111908866
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor73.6179012345679
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor2322.97847123326
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.139919196132944
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.00708623802469198
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-8.6319954998468
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor84.4417494931263
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.501484826535887
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.931642661179697
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-6.01561893482605
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.141666440648837
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.578261210864196
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor24.5613672440171
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor180.166355302707
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor3.10397197684105
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor4.90398834019204
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor650.186716184463
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.122214673501333
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.536298791111112
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-13.8613264470974
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-374.02269842628
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-2.93724886489518
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.617962962962959
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-615.376283436365
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.0821075919400343
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.796938690370366
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor12.1384828668631
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-55.2434578008601
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.59914146528721
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-6.92840534979426
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor248.340000144009
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.103314622008737
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.251283241481481
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-17.6057075823146
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-191.765000710974
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-2.09122769473401
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-2.44894032921809
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-480.413162364166
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.19630712408505
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.27400493827161
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-22.2913575417961
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor720.694415680522
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.807203586769116
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor27.1114026063101
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor218.460429750145
PaDEL2DATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.0737188966279139
PaDEL2DATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.901857418271601
PaDEL2DATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-14.6573407739479
PaDEL2DATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-27.3450283744048
PaDEL2DATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.991185497453011
PaDEL2DATSC7sCentered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor-7.92029149519891
PaDEL2DATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor172.411705641884
PaDEL2DATSC8cCentered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.0713640414284044
PaDEL2DATSC8eCentered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.08737764938271
PaDEL2DATSC8iCentered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-34.9739913815157
PaDEL2DATSC8mCentered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor-1095.66985313292
PaDEL2DATSC8pCentered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-6.53149841451406
PaDEL2DATSC8sCentered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor-24.7793038408779
PaDEL2DATSC8vCentered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-1598.12181417052
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor70.5533687003502
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor60.608058185514
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.585438290147774
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.312790428040121
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.176030870854409
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.0917638087807948
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.0508762552590094
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.02729972319241
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.0151886719484708
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptor0.00867918550669884
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor2.01840309521189
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.216252528369313
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.360272698745194
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor12.408318873727
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor4.12545251304963
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor18.9984068297117
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.85
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor764.198583233887
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.255442259844051
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.560316339401554
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.734995271581822
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.807629461032806
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.83649531565082
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.83649531565082
Pybel1DbondsNumber of bondsConstitutional descriptor47
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor28.716347
PaDEL2DC1SP1Triply bound carbon bound to one other carbon PaDEL Carbon Types descriptor1
PaDEL2DC1SP3Singly bound carbon bound to one other carbon PaDEL Carbon Types descriptor2
PaDEL2DC2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types descriptor8
PaDEL2DC2SP3Singly bound carbon bound to two other carbons PaDEL Carbon Types descriptor2
PaDEL2DC3SP2Doubly bound carbon bound to three other carbons PaDEL Carbon Types descriptor4
PaDEL2DC3SP3Singly bound carbon bound to three other carbons PaDEL Carbon Types descriptor1
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor17.1564897705629
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 descriptor14.0505189635466
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor14.0505189635466
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor11.5476791675674
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor8.13255112904314
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor8.13255112904314
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 descriptor6.51314222161312
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor6.51314222161312
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 descriptor4.58819043903974
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.58819043903974
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 descriptor3.40870910235363
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.40870910235363
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor4.01504950613558
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor2.25246278488392
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor1.24258104357541
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.822656666858975
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.655772777873932
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor0.655772777873931
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor2.62698
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor92.1000000000001
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.22720048889
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 descriptor22.9794607775515
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 descriptor22.9794607775515
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.29960562712151
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor0.960608705354739
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.959266189462036
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor244.870269468042
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor1076.99937540172
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor66.2375166785931
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.24652858064746
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.2208855348177
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.925899777709149
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.420754499783214
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.437864777367181
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.411796008354401
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.39568796969015
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.43520311627172
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.42424533268466
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.390537679720885
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.338371342215085
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.331598361799767
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.405813074525264
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.258782575170297
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.342987086248347
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.299292049660609
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.294371057271596
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.468074646891702
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.530142487954563
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.142999622475074
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.304795644601589
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.468338378127391
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.497348152472435
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.240991040716669
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor423
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.920782367607574
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor113.49386285802
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor202.245843176685
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor95.5896164829969
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor94.744173343961
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor95.4391802444864
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor114.659502407135
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor118.440057647865
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor105.659834331205
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor95.5087822284076
RDKit2DEState_VSA1MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor5.60105081098369
RDKit2DEState_VSA10MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor4.39041504767482
RDKit2DEState_VSA2MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor5.8172208410459
RDKit2DEState_VSA3MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor12.1703334562099
RDKit2DEState_VSA4MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor36.0767541268556
RDKit2DEState_VSA5MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor12.1327341369232
RDKit2DEState_VSA6MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor12.1327341369232
RDKit2DEState_VSA7MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor32.2944451707392
RDKit2DEState_VSA8MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor10.9691310436428
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor9.99875450853854
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor11.41904
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.47579
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor26.75
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor12
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor14.75
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor1.11458
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.5
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.61458
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptor0.02421
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-2.75
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.11458
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.13173
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.05745
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.07428
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.12813
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.57291
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.81171
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.44118
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.51546
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.81171
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor21.82806
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.36636
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.62436
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor20.25135
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor5.44132
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor6.10632
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor42.07941
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor11.54764
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor0.9095
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.01526
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.02601
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.84381
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.22672
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.25443
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.58616
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.14762
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom descriptor0.04379
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.25396
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor324.163791512
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.333333333333333
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.325377177467599
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.499801412457005
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.047791551004731
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor1.20833333333333
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor1.95833333333333
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor2.625
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.674622822532401
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor1.03626640996049
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.046679551143196
RDKit1Dfr_benzeneNumber of benzene ringsConstitutional descriptor2
RDKit1Dfr_bicyclicBicyclicConstitutional descriptor1
RDKit1Dfr_etherNumber of ether oxygensConstitutional descriptor1
RDKit1Dfr_halogenNumber of halogensConstitutional descriptor1
RDKit1Dfr_NH0Number of Tertiary aminesConstitutional descriptor2
RDKit1Dfr_nitrileNumber of nitrilesConstitutional descriptor1
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor0.35
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor124.04
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.23031118694102
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.642290411800352
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.09644292209289
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.783113498323635
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.09384792633995
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.500363318999791
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.997177924498801
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor1.44388932873007
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.01463097488306
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.807040297458123
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.860062285108589
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.832579685766721
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.512669236239278
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.812093873507763
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.826752608727411
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.991906461609588
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.04117712329607
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor1.02270904704516
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.13409087858404
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.738799775282783
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.1002085087748
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor1.05608564673253
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.998032312516112
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.79380032376347
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.975084526217761
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.931235327280721
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.7090698132667
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.950891424546547
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.892708751091053
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.605841076596522
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.835838855610693
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.962176052021806
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.05744490600356
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.453472869647049
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1.0790197069712
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.628295349792045
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.431640855735551
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.920333142656919
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.794464422841238
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.00239405180831
PaDEL2DGATS6sGeary autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.521869132536073
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.973251967008774
PaDEL2DGATS7cGeary autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor1.18829880003617
PaDEL2DGATS7eGeary autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.24397257112347
PaDEL2DGATS7iGeary autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor1.06951565095685
PaDEL2DGATS7mGeary autocorrelation - lag 7 / weighted by massAuto correlation descriptor1.02020276348115
PaDEL2DGATS7pGeary autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.926054444589188
PaDEL2DGATS7sGeary autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.988274174891049
PaDEL2DGATS7vGeary autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor0.935620074860937
PaDEL2DGATS8cGeary autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor1.00050191957052
PaDEL2DGATS8eGeary autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.3379425421298
PaDEL2DGATS8iGeary autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor1.3908932706995
PaDEL2DGATS8mGeary autocorrelation - lag 8 / weighted by massAuto correlation descriptor1.33511666881177
PaDEL2DGATS8pGeary autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor1.26503354928105
PaDEL2DGATS8sGeary autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor1.61041748769505
PaDEL2DGATS8vGeary autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor1.28511018897302
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor13.3193256841328
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor7.07966899296853
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.88134864742426
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor6
PaDEL2DGGI10Topological charge index of order 10Topological Charge descriptor0.0619324558718498
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor3.55555555555556
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor1.97916666666667
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor1.12555555555556
PaDEL2DGGI5Topological charge index of order 5Topological Charge descriptor0.889444444444444
PaDEL2DGGI6Topological charge index of order 6Topological Charge descriptor0.728979591836735
PaDEL2DGGI7Topological charge index of order 7Topological Charge descriptor0.570365646258504
PaDEL2DGGI8Topological charge index of order 8Topological Charge descriptor0.18896447467876
PaDEL2DGGI9Topological charge index of order 9Topological Charge descriptor0.20375
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor13.3673202130561
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor-0.562471182917611
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor2008.76753039777
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor44.8192763261274
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor12.6175943217797
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor4355.51354035743
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor65.9963145967821
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor16.3310129328805
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor2219.89117933497
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor47.1157211484126
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor13.044994345347
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-2.22
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor24
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor3
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor24
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor303.231
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.745340844671202
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor-0.350334467120182
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.368421052631579
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.47680359019409
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor3.23939031144576
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor4.24927205275426
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor4.6691964294707
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor4.83608031845574
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor4.83608031845574
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.000436541444639
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor348132.584502387
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.230769230769231
PaDEL2DJGI10Mean topological charge index of order 10Topological Charge descriptor0.00884749369597855
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.0960960960960961
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.0507478632478632
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.0304204204204204
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge descriptor0.0261601307189542
PaDEL2DJGI6Mean topological charge index of order 6Topological Charge descriptor0.0220902906617192
PaDEL2DJGI7Mean topological charge index of order 7Topological Charge descriptor0.0196677809054656
PaDEL2DJGI8Mean topological charge index of order 8Topological Charge descriptor0.00944822373393802
PaDEL2DJGI9Mean topological charge index of order 9Topological Charge descriptor0.0185227272727273
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.512770257522393
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor16.6312641461788
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor6.72107841584381
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor3.0558017290424
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.431148837431571
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.43331835528329
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor18.7810650887574
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor8.13148283418554
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor4.0656
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.441948821289478
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.474978113514556
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.435604828567438
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.443927120563657
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.465795102607284
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor10.2820403433863
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor10.4554693367822
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor10.1493003799653
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor10.0278255303013
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor10.4737201577447
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor10.3053241627777
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor9.96936419655979
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor4.40830411435834
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor4.35690225082237
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor4.96532580914218
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor3.8802583676796
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor4.44288307344446
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor4.14159180381004
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor4.15995856036144
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.87313056910668
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.99133093939971
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.04755823733211
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.51968631239871
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.87529411362519
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.92933375376777
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.35434065622859
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor141.83369707131
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor8.22986223443073
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.50443333911792
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.14432262117004
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor3.81298
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor0.977244444444445
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.289412252498469
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.00205862869873222
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.0936263861589071
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.0512554308675849
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.0445601518315847
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.0121165949811133
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.0024794182217744
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.16593055279031
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0951275066167543
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.150854878586587
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.0619264414922317
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.156180360938953
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.0361160643614193
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.151749520964499
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.110011241635216
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.067802109676578
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.0654283471728345
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.0987994956666949
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.113580483205882
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.00349758093593041
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.110378459353102
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.0604709587155039
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.082434901871579
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.0468786818672121
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.0119395359336523
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.0505940768592249
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.0320839949202323
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.0364451779187223
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.0778591307472726
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0265970800329825
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.069574274642634
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.0424092078153038
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.0677015067383311
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.0116042633091423
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.0721427206263561
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.146801393565731
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.23884062330134
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.0874134132847968
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.158156967285933
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.025931429207219
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.127478726361639
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.0325534304027743
PaDEL2DMATS7cMoran autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.0634216961841746
PaDEL2DMATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.108973169645477
PaDEL2DMATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-0.0661243863659396
PaDEL2DMATS7mMoran autocorrelation - lag 7 / weighted by massAuto correlation descriptor-0.00690367691882414
PaDEL2DMATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.036632218280797
PaDEL2DMATS7sMoran autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor-0.0428441768937958
PaDEL2DMATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor0.0295566789127363
PaDEL2DMATS8cMoran autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.0730286548655015
PaDEL2DMATS8eMoran autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.156284872016377
PaDEL2DMATS8iMoran autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.187675035481441
PaDEL2DMATS8mMoran autocorrelation - lag 8 / weighted by massAuto correlation descriptor-0.329030858881828
PaDEL2DMATS8pMoran autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-0.287128262752724
PaDEL2DMATS8sMoran autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor-0.159439005736644
PaDEL2DMATS8vMoran autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-0.325876920188743
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor13.3673202130561
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.360839849543172
PaDEL2DMAXDNMaximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor1.91644410221746
PaDEL2DMAXDN2Maximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor1.91644410221746
PaDEL2DMAXDPMaximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor5.36732021305614
PaDEL2DMAXDP2Maximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor5.36732021305614
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.9860156840514
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptor1.08968915343915
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor13.3673202130561
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor13.3673202130561
PaDEL2DmaxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.570746882086168
PaDEL2DmaxHCsatuMaximum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.745340844671202
PaDEL2DmaxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.582592789430587
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.582592789430587
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.12273124998647
PaDEL2DmaxsCH3Maximum atom-type E-State: -CH3Electrotopological State Atom Type descriptor2.04882280012556
PaDEL2DmaxsFMaximum atom-type E-State: -FElectrotopological State Atom Type descriptor13.3673202130561
PaDEL2DmaxssCH2Maximum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor0.962120890022676
PaDEL2DmaxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptor6.26790438397581
PaDEL2DmaxsssNMaximum atom-type E-State: >N-Electrotopological State Atom Type descriptor2.14583681156372
PaDEL2DmaxtNMaximum atom-type E-State: #NElectrotopological State Atom Type descriptor9.11102337992895
PaDEL2DmaxtsCMaximum atom-type E-State: #C-Electrotopological State Atom Type descriptor2.17755513025535
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2.17755513025535
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor2.5328
PaDEL2DMDEC.11Molecular distance edge between all primary carbonsMDE descriptor0.5
PaDEL2DMDEC.12Molecular distance edge between all primary and secondary carbonsMDE descriptor3.97311341616909
PaDEL2DMDEC.13Molecular distance edge between all primary and tertiary carbonsMDE descriptor1.37411439130179
PaDEL2DMDEC.14Molecular distance edge between all primary and quaternary carbons MDE descriptor0.4
PaDEL2DMDEC.22Molecular distance edge between all secondary carbons MDE descriptor17.370924283667
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor19.6631556988724
PaDEL2DMDEC.24Molecular distance edge between all secondary and quaternary carbons MDE descriptor4.97398026747942
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor3.08133913536618
PaDEL2DMDEC.34Molecular distance edge between all tertiary and quaternary carbons MDE descriptor2.5
PaDEL2DMDEN.13Molecular distance edge between all primary and tertiary niroqens MDE descriptor0.1
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor2.31597222222222
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.59657156353959
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor13.8229021104375
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor30.3524029857561
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor36.1704660952006
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor37.0822175032913
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor37.9233451627355
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor37.9233451627355
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.249777435550794
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.12273124998647
PaDEL2DmindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.48018864953389
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor-0.249777435550794
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-0.562471182917611
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2.14583681156372
PaDEL2DminHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.470883093978332
PaDEL2DminHCsatuMinimum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.745340844671202
PaDEL2DminHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.483348568594104
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.483348568594104
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.360839849543172
PaDEL2DminsCH3Minimum atom-type E-State: -CH3Electrotopological State Atom Type descriptor2.04882280012556
PaDEL2DminsFMinimum atom-type E-State: -FElectrotopological State Atom Type descriptor13.3673202130561
PaDEL2DminssCH2Minimum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor0.476382983749055
PaDEL2DminssOMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptor6.26790438397581
PaDEL2DminsssNMinimum atom-type E-State: >N-Electrotopological State Atom Type descriptor2.14583681156372
PaDEL2DminssssCMinimum atom-type E-State: >C<Electrotopological State Atom Type descriptor-0.562471182917611
PaDEL2DmintNMinimum atom-type E-State: #NElectrotopological State Atom Type descriptor9.11102337992895
PaDEL2DmintsCMinimum atom-type E-State: #C-Electrotopological State Atom Type descriptor2.17755513025535
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor-0.249777435550794
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.003
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor1.314
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor1.305
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor1.646
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor11.29
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor1.985
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor3.22
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor3.81298
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor90.9140000000001
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor324.399
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor7.78508190169739
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor4678.51046208783
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.34408815382877
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor2.49311221735299
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor3480.80626167311
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor1.85487254705066
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor1876.57435935842
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.678132441783101
PaDEL2DMPC10Molecular path count of order 10Path Count descriptor105
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor37
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor50
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor67
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor86
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor102
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor118
PaDEL2DMPC8Molecular path count of order 8Path Count descriptor122
PaDEL2DMPC9Molecular path count of order 9Path Count descriptor112
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor0.96470588235294
Pybel2DMRmolar refractivityMolecular property descriptor91.319
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor0.998575706077528
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.634810507270958
PaDEL2DMWMolecular weightPaDEL Weight descriptor324.163791512001
Pybel2DMWMolecular weightPaDEL Weight descriptor324.3919432
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor12.1315484329143
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor4.84418708645859
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor5.70711026474888
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor6.61069604471776
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor7.50823877467866
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor8.42879904065364
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor9.34338414573395
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor10.2731527565131
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor11.1968850694134
PaDEL2Dn5HeteroRingNumber of 5-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2Dn5RingNumber of 5-membered ringsRing Count descriptor1
PaDEL2Dn6RingNumber of 6-membered ringsRing Count descriptor2
PaDEL2DnAtomNumber of atomsAtom Count descriptor45
PaDEL2DnAtomLACNumber of atoms in the longest aliphatic chainLongest Aliphatic Chain descriptor3
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor6
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor8
PaDEL2DnBaseNumber of basic groups. The list of basic groups is defined by this SMARTS [$([NH2]-[CX4])], [$([NH](-[CX4])-[CX4])], [$(N(-[CX4])(-[CX4])-[CX4])], [$([*;+;!$(*~[*;-])])], [$(N=C-N)], and [$(N-C=N)] originally presented in JOELibBasic Group Count descriptor1
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor26
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor47
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor6
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor6
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor7
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor40
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor40
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor19
PaDEL2DnBondsTNumber of triple bondsPaDEL Bond Count descriptor1
PaDEL2DnCNumber of carbon atomsAtom Count descriptor20
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type descriptor7
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor5
PaDEL1DnFNumber of Fluorine AtomsConstitutional descriptor1
Pybel1DnFNumber of Fluorine AtomsConstitutional 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 descriptor1
PaDEL2DnFRingNumber of fused ringsRing Count descriptor1
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor21
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor3
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor3
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor3
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor4
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor4
PaDEL2DnHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor3
PaDEL2DnHCsatuCount of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor1
PaDEL2DnHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor7
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor24
PaDEL2DnHeteroRingNumber of rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor7
PaDEL2DnNNumber of nitrogen atomsAtom Count descriptor2
PaDEL2DnONumber of oxygen atomsAtom Count descriptor1
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor3
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.390076699513046
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.736419179171093
PaDEL2DnRingNumber of ringsRing Count descriptor3
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor5
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor8
PaDEL2DnsCH3Count of atom-type E-State: -CH3Electrotopological State Atom Type descriptor2
PaDEL2DnsFCount of atom-type E-State: -FElectrotopological State Atom Type descriptor1
PaDEL2DnssCH2Count of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor4
PaDEL2DnssOCount of atom-type E-State: -O-Electrotopological State Atom Type descriptor1
PaDEL2DnsssNCount of atom-type E-State: >N-Electrotopological State Atom Type descriptor1
PaDEL2DnssssCCount of atom-type E-State: >C<Electrotopological State Atom Type descriptor1
PaDEL2DnT5HeteroRingNumber of 5-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnT5RingNumber of 5-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor2
PaDEL2DnT9HeteroRingNumber of 9-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnT9RingNumber of 9-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DntNCount of atom-type E-State: #NElectrotopological State Atom Type descriptor1
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor4
PaDEL2DntsCCount of atom-type E-State: #C-Electrotopological State Atom Type descriptor1
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 descriptor1
RDKit1DNumAromaticCarbocyclesThe number of aromatic carbocycles for a moleculeConstitutional descriptor2
RDKit1DNumAromaticRingsThe number of aromatic rings for a moleculeConstitutional descriptor2
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor3
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor4
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor5
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor124
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor13
PaDEL2DnXNumber of halogen atoms (F, Cl, Br, I, At, Uus)Atom Count descriptor1
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.620765891621048
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.622212236855527
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.627965880859652
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.649985409009704
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.623736552378292
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.629284747042438
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.64386340173819
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.266146089948634
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.259282276856582
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.307218732204259
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.251511288719416
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.264584935353747
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.252902335671034
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.26866759172952
RDKit3DPBFPlane of Best FitGeometrical descriptor0.778591614449268
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor9.63677268465053
RDKit2DPEOE_VSA10MOE Charge VSA Descriptor 10MOE-type descriptor11.4182716520296
RDKit2DPEOE_VSA3MOE Charge VSA Descriptor 3MOE-type descriptor4.39041504767482
RDKit2DPEOE_VSA4MOE Charge VSA Descriptor 4MOE-type descriptor5.26189155473849
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor18.1991012053848
RDKit2DPEOE_VSA7MOE Charge VSA Descriptor 7MOE-type descriptor74.4375663660564
RDKit2DPEOE_VSA9MOE Charge VSA Descriptor 9MOE-type descriptor18.2395547690022
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.454545454545455
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor3.55534806148941
PaDEL2DpiPC10Conventional bond order ID number of order 10Path Count descriptor6.84481547920826
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor4.04305126783455
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor4.60517018598809
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor5.09375020080676
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor5.60947179518496
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor5.8805329864007
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor6.25190388316589
PaDEL2DpiPC8Conventional bond order ID number of order 8Path Count descriptor6.47389069635227
PaDEL2DpiPC9Conventional bond order ID number of order 9Path Count descriptor6.62936325343745
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor1686.93989589196
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor3184.74519240588
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor4324.63640611669
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor228.135119939601
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-350.431016902577
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-33.5085924139519
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor473.005389407644
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor726.568358499138
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor32.7289242646413
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.838866757242998
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor4.55005889281508
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor3.89408364357311
PaDEL3DRDF100eRadial distribution function - 100 / weighted by relative Sanderson electronegativitiesRDF descriptor8.48422089411686
PaDEL3DRDF100iRadial distribution function - 100 / weighted by relative first ionization potentialRDF descriptor11.1057043354533
PaDEL3DRDF100mRadial distribution function - 100 / weighted by relative massRDF descriptor2.04363886585878
PaDEL3DRDF100pRadial distribution function - 100 / weighted by relative polarizabilitiesRDF descriptor3.51643612409359
PaDEL3DRDF100sRadial distribution function - 100 / weighted by relative I-stateRDF descriptor8.21536732573995
PaDEL3DRDF100uRadial distribution function - 100 / unweightedRDF descriptor8.69639710301153
PaDEL3DRDF100vRadial distribution function - 100 / weighted by relative van der Waals volumesRDF descriptor2.78232287287462
PaDEL3DRDF105eRadial distribution function - 105 / weighted by relative Sanderson electronegativitiesRDF descriptor0.620811139834495
PaDEL3DRDF105iRadial distribution function - 105 / weighted by relative first ionization potentialRDF descriptor0.785458768491901
PaDEL3DRDF105mRadial distribution function - 105 / weighted by relative massRDF descriptor0.420443093460914
PaDEL3DRDF105pRadial distribution function - 105 / weighted by relative polarizabilitiesRDF descriptor0.262859609061511
PaDEL3DRDF105sRadial distribution function - 105 / weighted by relative I-stateRDF descriptor2.21924438590659
PaDEL3DRDF105uRadial distribution function - 105 / unweightedRDF descriptor0.55849904653994
PaDEL3DRDF105vRadial distribution function - 105 / weighted by relative van der Waals volumesRDF descriptor0.273224096034367
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor8.515415071
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor10.8800907328492
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.835120424445425
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor3.61425022108406
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor5.33631548690668
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor9.00429394333066
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor2.47514223699926
PaDEL3DRDF110eRadial distribution function - 110 / weighted by relative Sanderson electronegativitiesRDF descriptor2.01008759015851
PaDEL3DRDF110iRadial distribution function - 110 / weighted by relative first ionization potentialRDF descriptor3.04490538134065
PaDEL3DRDF110mRadial distribution function - 110 / weighted by relative massRDF descriptor0.094473433837242
PaDEL3DRDF110pRadial distribution function - 110 / weighted by relative polarizabilitiesRDF descriptor0.482732065319804
PaDEL3DRDF110sRadial distribution function - 110 / weighted by relative I-stateRDF descriptor1.53120971453036
PaDEL3DRDF110uRadial distribution function - 110 / unweightedRDF descriptor2.11970154223979
PaDEL3DRDF110vRadial distribution function - 110 / weighted by relative van der Waals volumesRDF descriptor0.299238466848414
PaDEL3DRDF115eRadial distribution function - 115 / weighted by relative Sanderson electronegativitiesRDF descriptor1.99455766118768
PaDEL3DRDF115iRadial distribution function - 115 / weighted by relative first ionization potentialRDF descriptor2.35669859625304
PaDEL3DRDF115mRadial distribution function - 115 / weighted by relative massRDF descriptor1.29793890996222
PaDEL3DRDF115pRadial distribution function - 115 / weighted by relative polarizabilitiesRDF descriptor0.993374941484495
PaDEL3DRDF115sRadial distribution function - 115 / weighted by relative I-stateRDF descriptor4.46328212144905
PaDEL3DRDF115uRadial distribution function - 115 / unweightedRDF descriptor1.85541852308386
PaDEL3DRDF115vRadial distribution function - 115 / weighted by relative van der Waals volumesRDF descriptor0.995482588302792
PaDEL3DRDF120eRadial distribution function - 120 / weighted by relative Sanderson electronegativitiesRDF descriptor0.040857921106315
PaDEL3DRDF120iRadial distribution function - 120 / weighted by relative first ionization potentialRDF descriptor0.056675695214112
PaDEL3DRDF120mRadial distribution function - 120 / weighted by relative massRDF descriptor0.003682674336826
PaDEL3DRDF120pRadial distribution function - 120 / weighted by relative polarizabilitiesRDF descriptor0.011524575553483
PaDEL3DRDF120sRadial distribution function - 120 / weighted by relative I-stateRDF descriptor0.060544849655166
PaDEL3DRDF120uRadial distribution function - 120 / unweightedRDF descriptor0.03860656269647
PaDEL3DRDF120vRadial distribution function - 120 / weighted by relative van der Waals volumesRDF descriptor0.008601883707616
PaDEL3DRDF125eRadial distribution function - 125 / weighted by relative Sanderson electronegativitiesRDF descriptor1.23770917279236
PaDEL3DRDF125iRadial distribution function - 125 / weighted by relative first ionization potentialRDF descriptor1.74398140168467
PaDEL3DRDF125mRadial distribution function - 125 / weighted by relative massRDF descriptor0.149233404751664
PaDEL3DRDF125pRadial distribution function - 125 / weighted by relative polarizabilitiesRDF descriptor0.310449742677827
PaDEL3DRDF125sRadial distribution function - 125 / weighted by relative I-stateRDF descriptor2.14125327271969
PaDEL3DRDF125uRadial distribution function - 125 / unweightedRDF descriptor1.12519222587536
PaDEL3DRDF125vRadial distribution function - 125 / weighted by relative van der Waals volumesRDF descriptor0.25130318277138
PaDEL3DRDF130eRadial distribution function - 130 / weighted by relative Sanderson electronegativitiesRDF descriptor4.09407542191068e-05
PaDEL3DRDF130iRadial distribution function - 130 / weighted by relative first ionization potentialRDF descriptor5.81251922728313e-05
PaDEL3DRDF130mRadial distribution function - 130 / weighted by relative massRDF descriptor3.64950802260171e-06
PaDEL3DRDF130pRadial distribution function - 130 / weighted by relative polarizabilitiesRDF descriptor9.807036026039e-06
PaDEL3DRDF130sRadial distribution function - 130 / weighted by relative I-stateRDF descriptor6.8736107879908e-05
PaDEL3DRDF130uRadial distribution function - 130 / unweightedRDF descriptor3.72895374140511e-05
PaDEL3DRDF130vRadial distribution function - 130 / weighted by relative van der Waals volumesRDF descriptor7.65714052808488e-06
PaDEL3DRDF135eRadial distribution function - 135 / weighted by relative Sanderson electronegativitiesRDF descriptor0.041965491565403
PaDEL3DRDF135iRadial distribution function - 135 / weighted by relative first ionization potentialRDF descriptor0.059580052018792
PaDEL3DRDF135mRadial distribution function - 135 / weighted by relative massRDF descriptor0.003740854340902
PaDEL3DRDF135pRadial distribution function - 135 / weighted by relative polarizabilitiesRDF descriptor0.010052503806593
PaDEL3DRDF135sRadial distribution function - 135 / weighted by relative I-stateRDF descriptor0.07045655632125
PaDEL3DRDF135uRadial distribution function - 135 / unweightedRDF descriptor0.038222885671628
PaDEL3DRDF135vRadial distribution function - 135 / weighted by relative van der Waals volumesRDF descriptor0.007848796935365
PaDEL3DRDF140eRadial distribution function - 140 / weighted by relative Sanderson electronegativitiesRDF descriptor8.29744584843307e-21
PaDEL3DRDF140iRadial distribution function - 140 / weighted by relative first ionization potentialRDF descriptor1.17802088533214e-20
PaDEL3DRDF140mRadial distribution function - 140 / weighted by relative massRDF descriptor7.39644292552565e-22
PaDEL3DRDF140pRadial distribution function - 140 / weighted by relative polarizabilitiesRDF descriptor1.98758796489671e-21
PaDEL3DRDF140sRadial distribution function - 140 / weighted by relative I-stateRDF descriptor1.39307187628561e-20
PaDEL3DRDF140uRadial distribution function - 140 / unweightedRDF descriptor7.55745523764214e-21
PaDEL3DRDF140vRadial distribution function - 140 / weighted by relative van der Waals volumesRDF descriptor1.5518695270146e-21
PaDEL3DRDF145eRadial distribution function - 145 / weighted by relative Sanderson electronegativitiesRDF descriptor3.16426205800634e-61
PaDEL3DRDF145iRadial distribution function - 145 / weighted by relative first ionization potentialRDF descriptor4.49242677696952e-61
PaDEL3DRDF145mRadial distribution function - 145 / weighted by relative massRDF descriptor2.82066121803856e-62
PaDEL3DRDF145pRadial distribution function - 145 / weighted by relative polarizabilitiesRDF descriptor7.57974116271019e-62
PaDEL3DRDF145sRadial distribution function - 145 / weighted by relative I-stateRDF descriptor5.31253178716278e-61
PaDEL3DRDF145uRadial distribution function - 145 / unweightedRDF descriptor2.88206386644491e-61
PaDEL3DRDF145vRadial distribution function - 145 / weighted by relative van der Waals volumesRDF descriptor5.91811257705994e-62
PaDEL3DRDF150eRadial distribution function - 150 / weighted by relative Sanderson electronegativitiesRDF descriptor2.32742859368796e-123
PaDEL3DRDF150iRadial distribution function - 150 / weighted by relative first ionization potentialRDF descriptor3.30434153179969e-123
PaDEL3DRDF150mRadial distribution function - 150 / weighted by relative massRDF descriptor2.07469781314696e-124
PaDEL3DRDF150pRadial distribution function - 150 / weighted by relative polarizabilitiesRDF descriptor5.57517234396203e-124
PaDEL3DRDF150sRadial distribution function - 150 / weighted by relative I-stateRDF descriptor3.90755827414282e-123
PaDEL3DRDF150uRadial distribution function - 150 / unweightedRDF descriptor2.11986167031471e-123
PaDEL3DRDF150vRadial distribution function - 150 / weighted by relative van der Waals volumesRDF descriptor4.35298473388517e-124
PaDEL3DRDF155eRadial distribution function - 155 / weighted by relative Sanderson electronegativitiesRDF descriptor3.30184127528128e-207
PaDEL3DRDF155iRadial distribution function - 155 / weighted by relative first ionization potentialRDF descriptor4.6877533802376e-207
PaDEL3DRDF155mRadial distribution function - 155 / weighted by relative massRDF descriptor2.94330098537187e-208
PaDEL3DRDF155pRadial distribution function - 155 / weighted by relative polarizabilitiesRDF descriptor7.90930136891174e-208
PaDEL3DRDF155sRadial distribution function - 155 / weighted by relative I-stateRDF descriptor5.54351580543546e-207
PaDEL3DRDF155uRadial distribution function - 155 / unweightedRDF descriptor3.00737336471438e-207
PaDEL3DRDF155vRadial distribution function - 155 / weighted by relative van der Waals volumesRDF descriptor6.17542669364417e-208
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor15.5403408765813
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor15.6881761260201
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor15.5486759330533
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor12.7530137877823
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor14.377083421716
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor14.5457002428514
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor13.4149465261255
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor7.27079099242307
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor9.8422192085079
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.552214335196725
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor1.98861953990679
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor4.24751876804068
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor7.06046671335688
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor1.43256166106154
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor33.1870957447936
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor39.9470518429541
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor20.3629263876985
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor20.9608054108528
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor28.2682538699377
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor33.2312715035015
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor20.2450781430019
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor14.1579896359639
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor20.1693133577614
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor2.17122711428142
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor5.05925635277167
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor6.84195148785367
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor15.2898866169249
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor3.67557459137175
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor22.8668806842496
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor29.0041890349647
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor7.6582330535149
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor10.6478299626378
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor23.7747130569248
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor23.054553329891
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor9.09803517111861
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor20.2179972507158
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor26.1797876388289
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor4.35594200040162
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor8.28957325875035
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor13.3468807948005
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor20.770961927739
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor6.50025687038825
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor21.6145264960977
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor27.0648660346385
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor6.95826398165701
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor10.4433112001134
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor17.7563499346628
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor21.4409232639837
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor9.05363595722805
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor34.3200606261064
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor43.6418615739666
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor12.4774307188431
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor16.9673716311943
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor23.2465115718122
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor35.2287079665684
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor14.6806413747443
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor14.0218918871424
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor17.9362498659993
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor3.32745791903961
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor6.51102637377716
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor9.29204477011671
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor14.6416558172951
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor5.11142897428839
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor24.7035828894282
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor31.1765281910576
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor10.4702900169094
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor12.2954929951142
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor19.4845525813498
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor25.0680967915215
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor11.0474804040192
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor21.5801101436738
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor26.4813774607104
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor9.25810170524622
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor11.2963914203485
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor18.6701596521055
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor21.7348116194783
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor10.1495913080971
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor21.217870052026
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor26.0169927394455
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor8.14576644345163
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor11.3330167649695
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor16.5328683189172
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor21.5344952700998
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor9.8073055703407
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor18.5846223801214
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor24.1980857250468
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor5.42813513199462
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor8.35169986308359
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor15.5299988398221
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor18.7512737063658
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor7.04634588653319
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor15.0447379074523
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor19.4504565470287
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor5.00723788346573
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor7.27959113418131
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor14.0826352493681
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor15.4828741221613
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor6.18413909761211
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor9.98129579904136
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor13.2857446768936
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor2.43358044526461
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor3.97141122977731
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor8.13740940965682
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor10.3679190794279
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor3.15718443456388
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor10.6270808550081
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor13.5565387950835
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor4.04367370965298
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor4.3233373766259
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor14.2952109761972
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor9.92151362947059
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor4.03886122709754
PaDEL3DRDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor5.06928822077548
PaDEL3DRDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor6.80197102844554
PaDEL3DRDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor1.44456074598245
PaDEL3DRDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor1.74847447061505
PaDEL3DRDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor7.42516163983815
PaDEL3DRDF95uRadial distribution function - 095 / unweightedRDF descriptor4.88891439323
PaDEL3DRDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor1.5205669546089
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.825869043949177
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor3
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.234487984955902
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor1.35562417207056
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.192307692307692
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.307692307692308
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.099187207940811
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor5.98594424504535
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.174130956050822
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor43.976
Pybel1DsbondsNumber of single bondsConstitutional descriptor34
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor1.85428032944277
PaDEL2DSC.4Simple cluster, order 4ChiCluster descriptor0.0833333333333333
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor0.404096088909157
PaDEL2DSC.6Simple cluster, order 6ChiCluster descriptor0.0756873575386552
PaDEL2DSCH.5Simple chain, order 5ChiChain descriptor0.0833333333333333
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor0.376263932806416
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor0.667703214302191
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type descriptor12.2805994897959
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor3.48795753652446
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor21.7810614085957
PaDEL2DSHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type descriptor1.51731977513228
PaDEL2DSHCsatuSum of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.745340844671202
PaDEL2DSHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor3.71814062893676
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor3.71814062893676
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor341.845720359281
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.268908065144909
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.589853780613817
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.773741026611608
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.850204174724052
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.880591711691597
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.880591711691597
RDKit2DSlogP_VSA10MOE logP VSA Descriptor 10MOE-type descriptor4.39041504767482
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor25.5400101021174
RDKit2DSlogP_VSA3MOE logP VSA Descriptor 3MOE-type descriptor16.9447957292967
RDKit2DSlogP_VSA4MOE logP VSA Descriptor 4MOE-type descriptor17.1483337085767
RDKit2DSlogP_VSA5MOE logP VSA Descriptor 5MOE-type descriptor35.09544921264
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor42.4645694792313
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.842520786443089
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.977336550310056
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor0.902054908980546
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-4.11686256856636
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor1.54886408730148
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-1.58430339984565
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.869047619047592
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor9.12727800147487
RDKit2DSMR_VSA2MOE MR VSA Descriptor 2MOE-type descriptor5.26189155473849
RDKit2DSMR_VSA3MOE MR VSA Descriptor 3MOE-type descriptor4.89990973085048
RDKit2DSMR_VSA5MOE MR VSA Descriptor 5MOE-type descriptor25.0495760213486
RDKit2DSMR_VSA6MOE MR VSA Descriptor 6MOE-type descriptor20.640100371267
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor70.5355962870651
RDKit2DSMR_VSA9MOE MR VSA Descriptor 9MOE-type descriptor6.06922131279227
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor30.5159598802395
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor17.1564897705629
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor11.5476791675674
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor10.4686083879685
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor8.6400323838818
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor7.14327458551252
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor5.80835283243689
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor4.47812091259661
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptor3.41692335848407
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor190.936731255501
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor189.111662954025
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor190.576994823761
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor235.112829265764
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor237.468851861864
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor213.504945056932
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor190.748757912765
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor226.987725716041
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor404.491686353371
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor191.568621845333
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor189.844665366758
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor191.253536005497
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor232.368254220053
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor238.37235591279
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor212.346773695672
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor191.40054362705
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor4.15530385038712
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor6.93350453704114
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor9.21463780610259
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor151.363413567359
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor268.966271061713
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor128.587333691064
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor127.415708144472
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor128.425697523414
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor152.631559433985
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor166.486517920123
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor141.647244947255
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor128.493169653155
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor43.4117647058823
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.185529148098165
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor9.45782190483503
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor16.8538202647238
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor7.9820259102222
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor7.91019439028158
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor7.96889733356236
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor9.6820105925022
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor9.93218149636626
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor8.84778223731968
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor7.9750226511271
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor113.49386285802
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor202.245843176685
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor95.5896164829969
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor94.744173343961
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor95.4391802444864
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor114.659502407135
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor118.440057647865
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor105.659834331205
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor95.5087822284076
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.9938471805028
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor4.00549733302833
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor3.95925763606596
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.9339712907447
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor4.84784150610984
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.93662561014185
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.77532228576649
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.79933810253096
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.73373752341744
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.71679912751295
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor4.5448123600729
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.71545019061826
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.59375185415416
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.66625647900263
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor3.48037301888814
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.43767921527915
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor3.90823346874334
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.43431919290763
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.41446915749644
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.45603589288933
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor3.34851298463479
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.24459444396962
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor3.6145557575735
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.25688404381803
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.1567761102637
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.23247884835984
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor3.02246878536332
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.98173233895864
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor3.46131701447408
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.97411902672367
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.99946900646102
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.0537783226184
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor2.8887613004226
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.85558255855112
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor3.25342235178977
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.85223177310387
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.89198989352757
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.94383353001582
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor2.80762893557792
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.74371386200982
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor2.99538658116963
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.74560775985116
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.80221032628009
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.86666101785987
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor2.65526888440351
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.69621269154339
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor2.80846930840415
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.67769814905111
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.91184627795428
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.89618796104024
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.98858027133522
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.97119292032464
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.97250066112248
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.97815297864527
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.77581454629216
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.75583017218654
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.86556614371374
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.85402456433806
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.7690605479685
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.85946425140489
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.57058946847033
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.50926690465452
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.79175329385972
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.76947893345676
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.70090729435877
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.78595956220718
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.31364755505204
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.25607408851147
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.56266663808823
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.53058892798497
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor1.40846419534595
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.54266144310878
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.14636925778628
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.10904757041453
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.3454667355059
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.3354170287278
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor1.19209597305923
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.33919374222313
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.039772977625
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.976489292365826
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor1.24962972258435
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.24448809790149
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor1.09829732881662
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.249999908135
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.876238625026977
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.824766784190933
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor1.23960680761243
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.05826267053271
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.922673464355098
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.13454068594835
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.823949750726514
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.766312776388432
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor1.10264353391807
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.05213025219455
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.85468644402248
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.07320866168913
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor10.2040735105929
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor3.97029191355212
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor5.30330490805908
PaDEL2DSRW5Self-returning walk count of order 5WalkCount descriptor2.39789527279837
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor6.84694313958538
PaDEL2DSRW7Self-returning walk count of order 7WalkCount descriptor4.84418708645859
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor8.49474306257865
PaDEL2DSRW9Self-returning walk count of order 9WalkCount descriptor7.06561336359772
PaDEL2DSsCH3Sum of atom-type E-State: -CH3Electrotopological State Atom Type descriptor4.09764560025112
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor44.9359067734888
PaDEL2DSsFSum of atom-type E-State: -FElectrotopological State Atom Type descriptor13.3673202130561
PaDEL2DSssCH2Sum of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor3.20996197089947
PaDEL2DSssOSum of atom-type E-State: -O-Electrotopological State Atom Type descriptor6.26790438397581
PaDEL2DSsssNSum of atom-type E-State: >N-Electrotopological State Atom Type descriptor2.14583681156372
PaDEL2DSssssCSum of atom-type E-State: >C<Electrotopological State Atom Type descriptor-0.562471182917611
PaDEL2DStNSum of atom-type E-State: #NElectrotopological State Atom Type descriptor9.11102337992895
PaDEL2DStsCSum of atom-type E-State: #C-Electrotopological State Atom Type descriptor2.17755513025535
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor55.5833333333333
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor28.5664728271931
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor17.9461121565757
Pybel1DtbondsNumber of triple bondsConstitutional descriptor1
PaDEL3DTDB10e3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor67.4520817842938
PaDEL3DTDB10i3D topological distance based autocorrelation - lag 10 / weighted by first ionization potentialAuto correlation 3D descriptor1605.31739854262
PaDEL3DTDB10m3D topological distance based autocorrelation - lag 10 / weighted by massAuto correlation 3D descriptor320.975870303138
PaDEL3DTDB10p3D topological distance based autocorrelation - lag 10 / weighted by polarizabilitiesAuto correlation 3D descriptor7.6138957155211
PaDEL3DTDB10r3D topological distance based autocorrelation - lag 10 / weighted by covalent radiusAuto correlation 3D descriptor1.93900538378062
PaDEL3DTDB10s3D topological distance based autocorrelation - lag 10 / weighted by I-stateAuto correlation 3D descriptor30.4324727183447
PaDEL3DTDB10u3D topological distance based autocorrelation - lag 10 / unweightedAuto correlation 3D descriptor9.10887455019707
PaDEL3DTDB10v3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumesAuto correlation 3D descriptor945.910216518822
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor9.80886593277168
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor182.545468142687
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor127.674989356023
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor2.484197368596
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.548155911489333
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor4.0479996560009
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.27545602321656
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor365.597964028187
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor17.1474939685394
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor339.35973016672
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor180.475438283967
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor3.72334291614761
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.833850455856932
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor6.53487302159317
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.22869675077911
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor537.434037925328
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor23.6101516362917
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor472.809502501994
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor212.384649278207
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor4.79669951305198
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor1.07453170534513
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor9.15955295816858
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.10729565274158
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor667.409237083978
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor29.1851966558607
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor611.073273435368
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor216.988089315072
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor5.29123157597776
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor1.19454663841699
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor10.1497456847318
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.87390316990408
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor716.359310344466
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor35.4050243550958
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor741.983888888215
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor251.058847257195
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor6.51824122885987
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor1.4518979582337
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor11.6353013071073
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.76125558842038
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor860.892864601636
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor41.5069307008854
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor894.288422522516
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor292.96185585132
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor7.07549352269709
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor1.61234875922117
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor15.2986890481523
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor5.59406067647129
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor930.834450973098
PaDEL3DTDB7e3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor49.3256622873278
PaDEL3DTDB7i3D topological distance based autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation 3D descriptor1060.20894832308
PaDEL3DTDB7m3D topological distance based autocorrelation - lag 7 / weighted by massAuto correlation 3D descriptor334.89148149428
PaDEL3DTDB7p3D topological distance based autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation 3D descriptor8.10721156054905
PaDEL3DTDB7r3D topological distance based autocorrelation - lag 7 / weighted by covalent radiusAuto correlation 3D descriptor1.88716472158968
PaDEL3DTDB7s3D topological distance based autocorrelation - lag 7 / weighted by I-stateAuto correlation 3D descriptor18.4836842180805
PaDEL3DTDB7u3D topological distance based autocorrelation - lag 7 / unweightedAuto correlation 3D descriptor6.51291566341796
PaDEL3DTDB7v3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation 3D descriptor1085.32261596918
PaDEL3DTDB8e3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor56.4020130755471
PaDEL3DTDB8i3D topological distance based autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation 3D descriptor1208.72989201381
PaDEL3DTDB8m3D topological distance based autocorrelation - lag 8 / weighted by massAuto correlation 3D descriptor338.057033179769
PaDEL3DTDB8p3D topological distance based autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation 3D descriptor9.18712229202562
PaDEL3DTDB8r3D topological distance based autocorrelation - lag 8 / weighted by covalent radiusAuto correlation 3D descriptor2.14057424987931
PaDEL3DTDB8s3D topological distance based autocorrelation - lag 8 / weighted by I-stateAuto correlation 3D descriptor24.094353500128
PaDEL3DTDB8u3D topological distance based autocorrelation - lag 8 / unweightedAuto correlation 3D descriptor7.44041427385764
PaDEL3DTDB8v3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation 3D descriptor1190.30858077201
PaDEL3DTDB9e3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor60.0134363290104
PaDEL3DTDB9i3D topological distance based autocorrelation - lag 9 / weighted by first ionization potentialAuto correlation 3D descriptor1372.574852091
PaDEL3DTDB9m3D topological distance based autocorrelation - lag 9 / weighted by massAuto correlation 3D descriptor254.159374506818
PaDEL3DTDB9p3D topological distance based autocorrelation - lag 9 / weighted by polarizabilitiesAuto correlation 3D descriptor7.94363476996954
PaDEL3DTDB9r3D topological distance based autocorrelation - lag 9 / weighted by covalent radiusAuto correlation 3D descriptor1.89379007611139
PaDEL3DTDB9s3D topological distance based autocorrelation - lag 9 / weighted by I-stateAuto correlation 3D descriptor24.2009736699529
PaDEL3DTDB9u3D topological distance based autocorrelation - lag 9 / unweightedAuto correlation 3D descriptor8.07280991985965
PaDEL3DTDB9v3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumesAuto correlation 3D descriptor957.791205205581
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor16.5634750268514
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor579.050242128649
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor16.8037025270043
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor66.4561615587342
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor145.772564015059
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor191.217242373942
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor210.113839326181
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor217.623614330508
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor217.623614330508
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor16.1621844264396
PaDEL2DtopoDiameterTopological diameterTopological descriptor11
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor36.26
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor6
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor0.833333333333333
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor15.4277702103797
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor849
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor8.25945819533241
RDKit2DTPSATopological polar surface areaMolecular property descriptor36.26
Pybel2DTPSATopological polar surface areaMolecular property descriptor36.26
PaDEL2DTPSATopological polar surface areaMolecular property descriptor122.090267218596
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor16.7918973448144
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor10.4464802245961
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor16.3762497203556
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor15.4836634131498
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor126.044001615832
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 descriptor311.366411476536
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor5.58496250072116
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor1.00387631903675
PaDEL2DVC.4Valence cluster, order 4ChiCluster descriptor0.0360843918243516
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor0.161072414513152
PaDEL2DVC.6Valence cluster, order 6ChiCluster descriptor0.0224447972747839
PaDEL2DVCH.5Valence chain, order 5ChiChain descriptor0.0360843918243516
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor0.137058419726846
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor0.201856840768442
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor174.308960957819
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.0840465126466647
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.263641571380073
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.348049234721131
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.310954198367961
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.347338498437838
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.520350801059427
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.56785187021294
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.497999848333104
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.347058693708369
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.00350193802694436
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0109850654741697
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.0145020514467138
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.0129564249319984
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.0144724374349099
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.0216812833774761
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.0236604945922059
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.020749993680546
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.0144607789045154
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-5.94332378736521
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-3.19959547797701
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-2.53298719231482
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-2.80346315946541
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-2.5378931392924
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-1.56780498584816
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-1.35814724676415
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-1.67317321562287
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-2.53982728129259
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor182.565504328805
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor135.18147938213
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor134.606085070938
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor14.0505189635466
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor8.13255112904314
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor6.51314222161312
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor4.58819043903974
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor3.40870910235363
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor2.34777619454726
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor1.54924453874403
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptor1.02414388979046
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor1.88281201285757
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor2.79854501297703
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor3.18618179301592
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor265.020936970207
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor143.298679888831
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1112.05972492105
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1937.13870346374
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor1130.53346417752
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor656.788670161294
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor211.61221688143
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor374.281100225154
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1140.82385981403
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor11.0425390404253
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor5.97077832870128
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor46.3358218717106
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor80.7141126443224
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor47.1055610073968
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor27.3661945900539
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor8.81717570339294
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor15.5950458427147
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor47.5343274922511
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor13.3915411927201
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor11.9158346941713
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor16.8335260387911
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor18.1655214436971
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor16.8730677419962
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor15.5696695390332
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor12.8514130417249
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor14.2200170879547
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor16.8948143146213
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor178.562454483952
RDKit2DVSA_EState1VSA EState Descriptor 1MOE-type descriptor19.635224597032
RDKit2DVSA_EState2VSA EState Descriptor 2MOE-type descriptor2.14583681156372
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor9.11102337992895
RDKit2DVSA_EState4VSA EState Descriptor 4MOE-type descriptor3.17526378915764
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor-0.249777435550794
RDKit2DVSA_EState6VSA EState Descriptor 6MOE-type descriptor14.4581546200513
RDKit2DVSA_EState7VSA EState Descriptor 7MOE-type descriptor1.77731198034769
RDKit2DVSA_EState8VSA EState Descriptor 8MOE-type descriptor1.43264999055178
RDKit2DVSA_EState9VSA EState Descriptor 9MOE-type descriptor4.09764560025112
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor169.27444368447
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor132.259129516482
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor159.954774194447
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-245.701381682146
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-23.4942315526274
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor1298
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor39
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor331.643239653267
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor509.426508953677
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor22.947574629298
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor48.7710094134906
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor2.03212539222877
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor11.1567400668097
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor3.16396507539003
PaDEL2DWTPT.5Sum of path lengths starting from nitrogensPaDEL Weighted Path descriptor5.4655493717619
PaDEL2DXLogPXLogPXLogP descriptor0.863
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor126
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor78.0410805518297
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor45.4551047594093
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor30.070799435106
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor27.19825857894
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor25.2226373490632
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor25.2226373490632
Download

DISCLAIMER

We have built a comprehensive resource which compiles potential endocrine disrupting chemicals (EDCs) based on the observed adverse effects or endocrine-mediated endpoints in published experiments on humans or rodents to support basic research. We are not responsible for any errors or omissions in the published research articles or supporting literature on potential EDCs compiled in this resource. Users are advised to exercise their own judgement on the weight of evidence for potential EDCs compiled in this resource. Importantly, our sole goal to build this resource on potential EDCs is to enable future basic research towards better understanding of the systems-level perturbations upon chemical exposure rather than influencing regulatory advice on chemical use.