Caramiphen hydrochloride

Caramiphen hydrochloride



ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.45653946
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor164.205894570617
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor91.8007704200003
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.39796338671544
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptorInf
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor193.47431522235
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.56490688
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor145.807260540468
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor75.0411422000001
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.7134145022
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptorInf
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor237.410796673473
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.50589112087913
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor155.998862158276
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor56.3347428241759
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.40400820703171
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor2.33409645909646
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor188.081798380019
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.40963821138213
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor160.264954768647
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor46.1007770650408
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.22962945387942
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor2.16971544715447
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor160.005857629908
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.53392992248062
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor158.936013818157
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor45.015877627907
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.1821161558587
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor2.60885012919897
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor154.757782049429
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.52100310791367
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor164.2586516865
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor34.9093260719425
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.04260534389682
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor2.48021582733813
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor131.189872462259
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.34301788429754
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor165.254358809826
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor31.2443435950414
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.00848762932401
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor2.0736914600551
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor122.873369816135
PaDEL2DAATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.36067726315791
PaDEL2DAATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor165.131627820868
PaDEL2DAATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor34.3767685157895
PaDEL2DAATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.06486616032808
PaDEL2DAATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor2.19473684210526
PaDEL2DAATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor131.719273077961
PaDEL2DAATS8eAverage Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.38852004761906
PaDEL2DAATS8iAverage Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor161.712221986443
PaDEL2DAATS8mAverage Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor37.2140906785715
PaDEL2DAATS8pAverage Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor1.20218155551166
PaDEL2DAATS8sAverage Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor2.13492063492063
PaDEL2DAATS8vAverage Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor150.548923610088
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.009970437651551
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0602065156
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.29659646966786
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor49.3224427684
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.248170238493993
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor52.3363089765263
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.004121658201874
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0012935296
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.187907315592978
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-4.28123012399995
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.0342369827472
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-3.3155365142188
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.001116956058673
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.00540091450989
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.092982391994913
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-1.1455094270813
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.00282258765609
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptorInf
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.330597264652291
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.000540341467851
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.002128734318699
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.140669195150931
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor1.24523445550244
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.00285460522871
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptorInf
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.86884070978458
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.000199151610877
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.005004715444961
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.201711862122169
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-2.80156220529921
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.034220268805909
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptorInf
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-5.78106761288745
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.000137069176214
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00742980178705
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.002800438246629
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-3.03968076322012
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.002188822538381
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptorInf
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-1.91962419335303
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.000106986680138
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.003911477087603
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.053660592029764
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.950243485153707
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.006564904795953
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptorInf
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor1.12541924580344
PaDEL2DAATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.000437863577504
PaDEL2DAATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.004743621494737
PaDEL2DAATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-0.01096590961863
PaDEL2DAATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor0.041976743389456
PaDEL2DAATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.008652318309758
PaDEL2DAATSC7sAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptorInf
PaDEL2DAATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor1.13438283120155
PaDEL2DAATSC8cAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.000423239238838
PaDEL2DAATSC8eAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.009944560838095
PaDEL2DAATSC8iAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor0.139732324630582
PaDEL2DAATSC8mAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor-5.69379562006666
PaDEL2DAATSC8pAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.009378766560693
PaDEL2DAATSC8sAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptorInf
PaDEL2DAATSC8vAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-2.05367122914045
Pybel1DabondsNumber of aromatic bondsConstitutional descriptor6
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor1.0375
PaDEL2DALogp2Square of AlogPALOGP descriptor1.07640625000001
PaDEL2DAMRMolar refractivityALOGP descriptor86.5053
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor6.50361713632002
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor55.234204
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.687797533826389
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.464795937487367
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.285850934813612
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.188162367656568
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.124157865396243
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.079995989519437
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.052317502068713
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptor0.03553920841767
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.136795240070382
Pybel1DatomsNumber of atomsConstitutional descriptor50
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor372.826973
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor8210.29472853087
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor4590.03852100001
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor69.8981693357719
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptorInf
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor9673.71576111749
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor378.245344
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor7290.36302702339
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor3752.05711000001
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor85.6707251099999
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptorInf
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor11870.5398336737
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor683.036092000001
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor14195.8964564031
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor5126.461597
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor127.764746839886
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor212.402777777778
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor17115.4436525817
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor911.385500000001
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor19712.5894365436
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor5670.39557900001
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor151.244422827168
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor266.875
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor19680.7204884786
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor971.87696
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor20502.7457825423
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor5807.048214
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor152.492984105772
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor336.541666666667
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor19963.7538843764
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1045.419432
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor22831.9525844236
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor4852.39632400001
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor144.922142801658
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor344.75
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor18235.3922722539
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor888.505164000002
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor19995.777415989
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor3780.56557500001
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor122.027003148205
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor250.916666666667
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor14867.6777477524
PaDEL2DATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor699.264340000002
PaDEL2DATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor15687.5046429825
PaDEL2DATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor3265.793009
PaDEL2DATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor101.162285231168
PaDEL2DATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor208.5
PaDEL2DATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor12513.3309424063
PaDEL2DATS8eBroto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor620.635684000001
PaDEL2DATS8iBroto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor13583.8266468612
PaDEL2DATS8mBroto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor3125.983617
PaDEL2DATS8pBroto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor100.98325066298
PaDEL2DATS8sBroto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor179.333333333333
PaDEL2DATS8vBroto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor12646.1095832474
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.498521882577533
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor3.01032578
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor64.8298234833929
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor2466.12213842
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor12.4085119246997
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor2616.81544882631
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.206082910093691
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.064676480000001
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-9.39536577964892
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-214.061506199997
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-1.71184913735999
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-165.77682571094
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.101643001339248
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.491483220399999
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor8.46139767153707
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-104.241357864398
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.256855476704192
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptorInf
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor30.0843510833585
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.066462000545641
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.2618343212
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor17.3023110035645
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor153.1638380268
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.351116443131357
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptorInf
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor229.867407303504
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.025690557803152
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.645608292400006
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-26.0208302137598
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-361.401524483598
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-4.41441467596228
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptorInf
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-745.757722062481
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.019052615493717
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.03274244840001
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.389260916281458
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-422.515626087596
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.304246332834969
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptorInf
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-266.827762876071
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.01294538829668
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.473288727600006
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-6.49293163560149
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor114.979461703599
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.794353480310334
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptorInf
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor136.175728742216
PaDEL2DATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.041597039862925
PaDEL2DATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.450644042
PaDEL2DATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-1.04176141376986
PaDEL2DATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor3.98779062199835
PaDEL2DATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.821970239427006
PaDEL2DATSC7sCentered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptorInf
PaDEL2DATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor107.766368964147
PaDEL2DATSC8cCentered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.03555209606243
PaDEL2DATSC8eCentered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.835343110400005
PaDEL2DATSC8iCentered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor11.7375152689689
PaDEL2DATSC8mCentered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor-478.278832085599
PaDEL2DATSC8pCentered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.787816391098219
PaDEL2DATSC8sCentered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptorInf
PaDEL2DATSC8vCentered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-172.508383247798
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.660548211057263
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.371709575872354
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.200622099320198
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.120751727841156
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.071561173248118
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.036425431587578
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.02134718888025
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptor0.012510983183995
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor2.41999797407677E-06
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.272230176185824
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.313753762618538
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor11.6585214972763
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor2.72999555049343
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor34.9688536180267
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.89
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor439.660194958546
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.245107212325689
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.507781065651588
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.65169308367344
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.732040146826533
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.748564839969105
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.748564839969104
Pybel1DbondsNumber of bondsConstitutional descriptor50
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor35.883796
PaDEL2DC1SP2Doubly bound carbon bound to one other carbon PaDEL Carbon Types descriptor1
PaDEL2DC1SP3Singly bound carbon bound to one other carbon PaDEL Carbon Types descriptor6
PaDEL2DC2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types descriptor5
PaDEL2DC2SP3Singly bound carbon bound to two other carbons PaDEL Carbon Types descriptor4
PaDEL2DC3SP2Doubly bound carbon bound to three other carbons PaDEL Carbon Types descriptor1
PaDEL2DC4SP3Singly bound carbon bound to four other carbons PaDEL Carbon Types descriptor1
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor15.1315457441805
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 descriptor13.7155640623321
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor14.5320606432598
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor10.2255106247221
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor8.17761066919179
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor8.17761066919179
RDKit2DChi2nSimilar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor5.81804088028573
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor5.81804088028573
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 descriptor4.70931738580507
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.70931738580507
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 descriptor3.29181396941343
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.29181396941343
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor4.23329175687149
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor2.72163328122115
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor1.89343580729607
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor1.4310474977208
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor1.33594974767753
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor1.33594974767753
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor4.03909
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor95.8260000000001
Pybel1DdbondsNumber of double bondsConstitutional descriptor1
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 descriptorInf
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 descriptorInf
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor1050326996
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.838877683406588
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor709.782712893384
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor133.282584507216
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor84.3646453247663
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor84.4390691794744
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor84.3114250238659
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor122.613166802951
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor93.2476100319623
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor105.274313816753
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor84.290710916897
RDKit2DEState_VSA1MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor5.41499046939678
RDKit2DEState_VSA10MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor4.79453718407182
RDKit2DEState_VSA2MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor18.3763384491318
RDKit2DEState_VSA3MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor6.60688196451292
RDKit2DEState_VSA4MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor50.8810072011388
RDKit2DEState_VSA7MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor18.1991012053848
RDKit2DEState_VSA8MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor30.8801182671549
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor4.73686295380005
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor10.78095
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.49004
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor18.5
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor6
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor12.5
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.84091
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.27273
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.56818
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptor0.00996
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-6.5
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.29545
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.09505
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.02447
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.07058
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptor0.02257
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.11598
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.52838
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.81905
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.43333
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.50391
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.79648
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptorInf
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.68851
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.86051
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor3.37341
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor6.85208
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptorInf
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor10.22549
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptorInf
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.0313
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.03911
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.15334
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.31146
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.59831
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.12367
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom descriptor0.04638
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.12986
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor325.180856816
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.22
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor1.13636363636364
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor1.72727272727273
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor2.27272727272727
RDKit1Dfr_benzeneNumber of benzene ringsConstitutional descriptor1
RDKit1Dfr_C_ONumber of carbonyl OConstitutional descriptor1
RDKit1Dfr_C_O_noCOONumber of carbonyl O, excluding COOHConstitutional descriptor1
RDKit1Dfr_esterNumber of estersConstitutional descriptor1
RDKit1Dfr_etherNumber of ether oxygensConstitutional descriptor1
RDKit1Dfr_halogenNumber of halogensConstitutional descriptor1
RDKit1Dfr_Ndealkylation1Number of XCCNR groupsConstitutional descriptor1
RDKit1Dfr_NH0Number of Tertiary aminesConstitutional descriptor1
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor0.611111111111111
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor22.04
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.42737640701354
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.731750451939458
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.48772675390111
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.89703669910174
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.29122085097372
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.22479607996115
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor1.24168871261851
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.756112797251415
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.13274183601558
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.69494441623405
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.968880839211723
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor1.02396818619681
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor1.11670242610331
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.815424847148733
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.983500597143549
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.643719287489125
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.918551484099778
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.949110330425897
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor1.1758376575814
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.38766726009694
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor1.18750100042344
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.755590418911236
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.07427366006887
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.08656025577031
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor1.16889520762091
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.57882042021035
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.939609918979545
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.772409910284273
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.861040232642579
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.950825023069551
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor1.02663839172186
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.09589734056256
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.972384390623056
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.657899792754064
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.839927364260076
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.899706668332563
PaDEL2DGATS7cGeary autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor1.06686846109323
PaDEL2DGATS7eGeary autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.98710736113156
PaDEL2DGATS7iGeary autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor1.01162008172237
PaDEL2DGATS7mGeary autocorrelation - lag 7 / weighted by massAuto correlation descriptor0.67245882070475
PaDEL2DGATS7pGeary autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.829229578918545
PaDEL2DGATS7vGeary autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor0.904249545975871
PaDEL2DGATS8cGeary autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.891289384950922
PaDEL2DGATS8eGeary autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.985644871521735
PaDEL2DGATS8iGeary autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor0.980919140798091
PaDEL2DGATS8mGeary autocorrelation - lag 8 / weighted by massAuto correlation descriptor0.781465077506819
PaDEL2DGATS8pGeary autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.872292407514746
PaDEL2DGATS8vGeary autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor1.0067564418596
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor4
PaDEL2DGGI10Topological charge index of order 10Topological Charge descriptor0.041220283644526
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor2.88888888888889
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor1.36805555555556
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor0.668888888888889
PaDEL2DGGI5Topological charge index of order 5Topological Charge descriptor0.4275
PaDEL2DGGI6Topological charge index of order 6Topological Charge descriptor0.343673469387755
PaDEL2DGGI7Topological charge index of order 7Topological Charge descriptor0.190086451247166
PaDEL2DGGI8Topological charge index of order 8Topological Charge descriptor0.144636558327035
PaDEL2DGGI9Topological charge index of order 9Topological Charge descriptor0.093757716049383
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptorInf
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor1.79769313486232e+308
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-1.06
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor31
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor3
Pybel1DHBDNumber of Hydrogen Bond Donors (JoelLib)Constitutional descriptor1
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor22
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor297.656
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.649457553805048
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor-0.167597788492806
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.611111111111111
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.41056443290323
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor2.92222290855357
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor3.75042038247865
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor4.21280869205393
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor4.3079064420972
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor4.3079064420972
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.000383771203875
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor86076.8332939879
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.181818181818182
PaDEL2DJGI10Mean topological charge index of order 10Topological Charge descriptor0.006870047274088
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.099616858237548
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.04413082437276
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.022296296296296
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge descriptor0.0178125
PaDEL2DJGI6Mean topological charge index of order 6Topological Charge descriptor0.018088077336198
PaDEL2DJGI7Mean topological charge index of order 7Topological Charge descriptor0.011181555955716
PaDEL2DJGI8Mean topological charge index of order 8Topological Charge descriptor0.008508032842767
PaDEL2DJGI9Mean topological charge index of order 9Topological Charge descriptor0.007212132003799
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.427534506137352
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor18.9877554918816
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor9.16288634659914
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor4.23477361947353
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor20.0454545454545
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor9.98810939357907
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor4.99671268902038
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor139.992871591031
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptorNA
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor4.1854
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor0.956000000000001
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.413387891877826
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.021484877294577
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.144923513204624
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor-0.086800853398584
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.137957649373933
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.063350598830076
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.112026783347804
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.089706478710256
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.071712667873245
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor-0.023224912692589
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.011373594485861
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.006316786015624
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.054194358034695
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.035357208393226
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.108491113805797
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.025246812315229
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.0115026090398
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.035708301680632
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.019974209541962
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.083125811136649
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.155570269425337
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.056800962159444
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.137890300680585
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.110459979428056
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.013747558633244
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.123405277867474
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.002159837938897
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.061628755442899
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.008819842990295
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.036678631544575
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.010730389565318
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.064967670834672
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.041385730475967
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.019265945314503
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.026453231603402
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.021503603670412
PaDEL2DMATS7cMoran autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.043916184304745
PaDEL2DMATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.078789171694514
PaDEL2DMATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-0.008457457563061
PaDEL2DMATS7mMoran autocorrelation - lag 7 / weighted by massAuto correlation descriptor0.000851067810785
PaDEL2DMATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.034864447736618
PaDEL2DMATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor0.021674872634032
PaDEL2DMATS8cMoran autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.042449414321609
PaDEL2DMATS8eMoran autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.165174163277692
PaDEL2DMATS8iMoran autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor0.107768552436655
PaDEL2DMATS8mMoran autocorrelation - lag 8 / weighted by massAuto correlation descriptor-0.115440260061786
PaDEL2DMATS8pMoran autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.037791665179546
PaDEL2DMATS8vMoran autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-0.039239894239801
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor12.685141723356
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.463655813501087
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 descriptorInf
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 descriptorInf
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptorInf
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 descriptorInf
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 descriptorInf
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type descriptorInf
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptorInf
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor12.685141723356
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptorInf
PaDEL2DmaxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.649457553805048
PaDEL2DmaxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.439524191930816
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.439524191930816
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.316101004293737
PaDEL2DmaxsCH3Maximum atom-type E-State: -CH3Electrotopological State Atom Type descriptorInf
PaDEL2DmaxssCH2Maximum atom-type E-State: -CH2-Electrotopological State Atom Type descriptorInf
PaDEL2DmaxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptorInf
PaDEL2DmaxsssNMaximum atom-type E-State: >N-Electrotopological State Atom Type descriptorInf
PaDEL2DmaxssssCMaximum atom-type E-State: >C<Electrotopological State Atom Type descriptorInf
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptorInf
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor2.7038
PaDEL2DMDEC.11Molecular distance edge between all primary carbonsMDE descriptor0.25
PaDEL2DMDEC.12Molecular distance edge between all primary and secondary carbonsMDE descriptor4.25357883761661
PaDEL2DMDEC.13Molecular distance edge between all primary and tertiary carbonsMDE descriptor0.577350269189626
PaDEL2DMDEC.14Molecular distance edge between all primary and quaternary carbons MDE descriptor0.285714285714286
PaDEL2DMDEC.22Molecular distance edge between all secondary carbons MDE descriptor19.2935759404491
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor8.8127291322119
PaDEL2DMDEC.24Molecular distance edge between all secondary and quaternary carbons MDE descriptor4.99889071399923
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor0.5
PaDEL2DMDEC.34Molecular distance edge between all tertiary and quaternary carbons MDE descriptor2
PaDEL2DMDEO.12Molecular distance edge between all primary and secondary oxygens MDE descriptor0.5
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptorInf
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.64286986826347
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor15.3384225679453
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor28.1664795926552
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor27.7200386044822
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor29.2313762249151
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor29.3272181178956
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor29.3272181178956
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.316101004293737
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-0.398294359410431
PaDEL2DminHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.321921386368989
PaDEL2DminHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.421659147573618
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.421659147573618
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.463655813501087
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.003
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor1.169
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor1.168
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor1.03
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor10.334
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor1.385
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor3
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor3.8052
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor92.5830000000001
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor325.88
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.642086275449103
PaDEL2DMPC10Molecular path count of order 10Path Count descriptor24
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor29
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor39
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor46
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor47
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor45
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor44
PaDEL2DMPC8Molecular path count of order 8Path Count descriptor40
PaDEL2DMPC9Molecular path count of order 9Path Count descriptor32
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor0.945725490196077
Pybel2DMRmolar refractivityMolecular property descriptor93.2
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor0.990393299344502
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.577280138408304
Pybel2DMWMolecular weightPaDEL Weight descriptor325.87342
PaDEL2DMWMolecular weightPaDEL Weight descriptor325.180856816001
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor11.6430146901279
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor4.63472898822964
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor5.47646355193151
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor6.34035930372775
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor7.21007962817079
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor8.08917567883756
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor8.97170239970333
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor9.85948341703807
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor10.7495918437601
PaDEL2Dn5RingNumber of 5-membered ringsRing Count descriptor1
PaDEL2Dn6RingNumber of 6-membered ringsRing Count descriptor1
PaDEL2DnAtomNumber of atomsAtom Count descriptor50
PaDEL2DnAtomLACNumber of atoms in the longest aliphatic chainLongest Aliphatic Chain descriptor2
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor10
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor6
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 descriptor22
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor50
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor4
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor4
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor4
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor46
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor46
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor18
PaDEL2DnCNumber of carbon atomsAtom Count descriptor18
PaDEL2DnClNumber of chlorine atomsAtom Count descriptor1
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptor1
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type descriptor5
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor2
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor28
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor3
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor3
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor3
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor3
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor3
PaDEL2DnHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor10
PaDEL2DnHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor5
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor22
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor5
PaDEL2DnNNumber of nitrogen atomsAtom Count descriptor1
PaDEL2DnONumber of oxygen atomsAtom Count descriptor2
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor3
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.544319972334652
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.665792082874839
PaDEL2DnRingNumber of ringsRing Count descriptor2
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor8
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor10
PaDEL2DnsCH3Count of atom-type E-State: -CH3Electrotopological State Atom Type descriptor2
PaDEL2DnssCH2Count of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor8
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
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 descriptor1
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor2
RDKit1DNumAliphaticCarbocyclesThe number of aliphatic (containing at least one non-aromatic bond) carbocycles 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 descriptor1
RDKit1DNumAromaticRingsThe number of aromatic rings for a moleculeConstitutional descriptor1
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor3
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor4
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor7
RDKit1DNumSaturatedCarbocyclesThe number of saturated carbocycles for a moleculeConstitutional descriptor1
RDKit1DNumSaturatedRingsThe number of saturated rings for a moleculeConstitutional descriptor1
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor124
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor7
PaDEL2DnXNumber of halogen atoms (F, Cl, Br, I, At, Uus)Atom Count descriptor1
RDKit3DPBFPlane of Best FitGeometrical descriptor0.934340723258941
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor9.63677268465053
RDKit2DPEOE_VSA10MOE Charge VSA Descriptor 10MOE-type descriptor6.60688196451292
RDKit2DPEOE_VSA14MOE Charge VSA Descriptor 14MOE-type descriptor5.96930528795185
RDKit2DPEOE_VSA2MOE Charge VSA Descriptor 2MOE-type descriptor4.79453718407182
RDKit2DPEOE_VSA5MOE Charge VSA Descriptor 5MOE-type descriptor12.40703316118
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor57.0209529875413
RDKit2DPEOE_VSA7MOE Charge VSA Descriptor 7MOE-type descriptor31.4946075493742
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor6.54475640591258
RDKit2DPEOE_VSA9MOE Charge VSA Descriptor 9MOE-type descriptor5.41499046939678
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.999000000999
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor3.29583686600433
PaDEL2DpiPC10Conventional bond order ID number of order 10Path Count descriptor4.29045944114839
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor3.66356164612965
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor4.11087386417331
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor4.44265125649032
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor4.7361984483945
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor4.69134788222914
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor4.85203026391962
PaDEL2DpiPC8Conventional bond order ID number of order 8Path Count descriptor4.84418708645859
PaDEL2DpiPC9Conventional bond order ID number of order 9Path Count descriptor4.51085950651685
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor1734.86722336866
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor2122.02550129425
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor3187.21948769878
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.713991739028552
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor2.22051282051282
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor3.43986037162305
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor2
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.363636363636364
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.454545454545455
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor47.8
Pybel1DsbondsNumber of single bondsConstitutional descriptor43
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor1.0769632527516
PaDEL2DSC.4Simple cluster, order 4ChiCluster descriptor0.083333333333333
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor0.458748653129094
PaDEL2DSC.6Simple cluster, order 6ChiCluster descriptor0.100592231765546
PaDEL2DSCH.5Simple chain, order 5ChiChain descriptor0.125
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor0.246399639913372
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor0.317959595547301
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptorInf
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type descriptorInf
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptorInf
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptorInf
PaDEL2DSHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type descriptor4.31754861328073
PaDEL2DSHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor2.15092872682278
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor2.15092872682278
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor382.143493413174
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.249929194769142
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.517770618225163
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.664513810481828
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.746441537558398
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.763291320197361
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.763291320197361
RDKit2DSlogP_VSA12MOE logP VSA Descriptor 12MOE-type descriptor12.40703316118
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor37.110366201053
RDKit2DSlogP_VSA3MOE logP VSA Descriptor 3MOE-type descriptor14.9463906072687
RDKit2DSlogP_VSA5MOE logP VSA Descriptor 5MOE-type descriptor45.0942123827823
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor30.331835342308
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.847036766211801
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.703178869809662
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor1.30221610395729
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-2.44882539273183
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.01565255731899
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-1.03402495462188
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.28991596638645
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor9.53140013787187
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor18.3763384491318
RDKit2DSMR_VSA3MOE MR VSA Descriptor 3MOE-type descriptor4.89990973085048
RDKit2DSMR_VSA5MOE MR VSA Descriptor 5MOE-type descriptor44.9457513604821
RDKit2DSMR_VSA6MOE MR VSA Descriptor 6MOE-type descriptor26.2411511822506
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor35.895286834005
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor32.1043137724551
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor15.1315457441805
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor10.2255106247221
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor8.28967710959474
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor7.33833233860615
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor5.71126180822719
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor3.75981150741354
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor2.35428759309208
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptor1.56372517037746
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor168.596944637996
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor168.733396643523
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor168.938124926362
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor248.438638583487
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor187.812793101264
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor212.044646890627
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor168.880744644618
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor9165151474.1751
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor266.565169014431
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor169.212971377059
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor169.24479945793
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor169.885191183785
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor246.6576746615
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor189.095481092285
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor211.292628741811
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor169.818865347445
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor3.35617231631979
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor5.49007802756087
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor6.13073632276862
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor9165151380.74653
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor184.90147485261
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor125.066318997819
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor125.709144511081
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor124.980942341196
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor192.906093316492
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor137.276658929565
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor161.42600319312
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor124.944722419318
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor47.2862745098039
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.326516398304279
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor416597794.280686
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor12.1165985915651
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor7.69149869895722
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor7.69294542990592
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor7.72205414471752
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor11.2117124846136
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor8.59524914055843
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor9.60421039735506
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor7.71903933397475
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor4582575737.08755
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor133.282584507216
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor84.3646453247663
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor84.4390691794744
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor84.3114250238659
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor122.613166802951
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor93.2476100319623
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor105.274313816753
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor84.290710916897
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor9.8644868151864
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor3.80666248977032
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor5.08140436498446
PaDEL2DSRW5Self-returning walk count of order 5WalkCount descriptor2.39789527279837
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor6.58340922215876
PaDEL2DSRW7Self-returning walk count of order 7WalkCount descriptor4.59511985013459
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor8.1934002319521
PaDEL2DSRW9Self-returning walk count of order 9WalkCount descriptor6.62936325343745
PaDEL2DSsCH3Sum of atom-type E-State: -CH3Electrotopological State Atom Type descriptorInf
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor49.5196649672251
PaDEL2DSssCH2Sum of atom-type E-State: -CH2-Electrotopological State Atom Type descriptorInf
PaDEL2DSssOSum of atom-type E-State: -O-Electrotopological State Atom Type descriptorInf
PaDEL2DSsssNSum of atom-type E-State: >N-Electrotopological State Atom Type descriptorInf
PaDEL2DSssssCSum of atom-type E-State: >C<Electrotopological State Atom Type descriptorInf
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptorInf
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor28.8640069204152
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptorInf
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor70.5282216451617
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor146.111145427679
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor187.521019123933
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor210.640434602696
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor215.39532210486
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor215.39532210486
PaDEL2DtopoDiameterTopological diameterTopological descriptor999999999
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor29.54
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor999999
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor999.000999000999
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor390
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor6.76503897678054
RDKit2DTPSATopological polar surface areaMolecular property descriptor29.54
Pybel2DTPSATopological polar surface areaMolecular property descriptor29.54
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor10.1130594238202
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor116.974599501527
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 descriptor326.070169842124
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor5.4594316186373
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor0.709890578305056
PaDEL2DVC.4Valence cluster, order 4ChiCluster descriptor0.0625
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor0.150888347648318
PaDEL2DVC.6Valence cluster, order 6ChiCluster descriptor0.03125
PaDEL2DVCH.5Valence chain, order 5ChiChain descriptor0.125
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor0.157075014954979
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor0.170487327434176
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor2.5332635478973
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.205263502603618
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.309780150767736
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.288720550955505
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.308876474685304
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.538951619337175
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.250343999973076
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.485923067258762
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.308657978906453
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.115148343086241
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.009330159209255
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.014080915943988
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.013123661407068
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.014039839758423
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.024497800878963
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.011379272726049
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.022087412148126
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.014029908132112
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor2.04491850499664
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-3.48361364269884
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-2.57816333317337
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-2.73305122283633
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-2.58459044867987
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-1.35988483871715
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-3.04682247550539
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-1.58775092395379
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-2.58614725488148
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor14.5320606432598
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor8.17761066919179
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor5.81804088028573
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor4.70931738580507
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor3.29181396941343
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor1.71199528461615
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor0.96062349961123
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptor0.550483260095763
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor1.86641043063883
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor2.68000561585999
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor2.24831605187109
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor142.576295968741
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor222.776569764019
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor168.058923858979
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor162.591646272324
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor168.158407635832
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor161.984017492609
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor1626.77377805365
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor165.713567037902
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor168.233153565924
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor6.48074072585187
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor10.1262077165463
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor7.63904199358994
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor7.39052937601475
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor7.64356398344689
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor7.3629098860277
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor73.9442626388025
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor7.53243486535917
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor7.64696152572382
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor10.9117299868163
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor11.893572547745
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor11.2734922413633
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor11.2007320036809
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor11.274794163037
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor11.1924948804073
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor16.2675789213859
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor11.24257375603
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor11.2757718394586
RDKit2DVSA_EState1VSA EState Descriptor 1MOE-type descriptor5.63727891156463
RDKit2DVSA_EState2VSA EState Descriptor 2MOE-type descriptor14.9600609410431
RDKit2DVSA_EState4VSA EState Descriptor 4MOE-type descriptor0.72239005941883
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor-0.029299886621315
RDKit2DVSA_EState6VSA EState Descriptor 6MOE-type descriptor10.1557209222455
RDKit2DVSA_EState7VSA EState Descriptor 7MOE-type descriptor4.05784879692618
RDKit2DVSA_EState8VSA EState Descriptor 8MOE-type descriptor7.57933358875639
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor21000000960
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor31
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor42.9501183406119
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.95227810639145
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor9.7704360259499
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor5.55949126391426
PaDEL2DWTPT.5Sum of path lengths starting from nitrogensPaDEL Weighted Path descriptor3.21094476203564
PaDEL2DXLogPXLogPXLogP descriptor4.507
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor102
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor76.1039034127163
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor44.0378512670604
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor31.3327629785728
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor26.7051623928173
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor26.3131929001742
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor26.3131929001742
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DISCLAIMER

NeurotoxKb is a comprehensive knowledgebase of potential environmental neurotoxicants specific to mammals compiled from well-established resources based on the observed neurotoxic endpoints in published literature. The presence of any of the potential neurotoxicants in publicly available chemical compilations, regulatory lists, and guidelines worldwide is reported here solely to support future research on neurotoxicity of environmental chemicals. We do not claim responsibility for any errors or omission in compiled evidence supporting the neurotoxicity of chemicals in our resource, and hence, users are advised to exercise their own informed decision in using the compiled list of potential neurotoxicants in our resource. Further, this work on the compilation of a resource on potential neurotoxicants and their toxicological endpoints is solely based on our scientific understanding of the topic, and this does not necessarily reflect the views or policies of our employers or funders.