Mirex

Mirex



ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor10.0142118181818
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor149.357122486491
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor751.048691363636
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor3.8599
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor1.69796472960053
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor467.400932656836
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.46443938461538
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor135.667455166461
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor274.199119
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor3.18199230769231
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor1.61769943019943
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor441.276443030861
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.84638932142858
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor139.257421793961
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor344.865965392857
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor3.34571071428572
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor1.63971186611362
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor448.378264407312
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.92163561538463
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor149.156840539131
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor588.664555999999
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor3.80981538461539
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor1.69954451127291
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor467.735893257881
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor10.9932601176471
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor158.665985732882
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor909.041923941176
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor4.2779
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.75549089091512
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor485.932623751537
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor11.44230625
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor162.624421884925
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor1048.9743625
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor4.47445
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.77866369455876
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor493.477195774647
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor12.075625
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor168.1594278169
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor1256.7025
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor4.7524
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1.81085200426764
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor503.970958413091
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.027401877834787
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.131762231404959
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor0.722721255099173
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor136.211583719008
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.064487603305785
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor0.002269704149614
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor0.866787878625842
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor0.003950616110427
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.024325335028608
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.133425462479848
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor25.1467539173554
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.011905403687222
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.000419022304544
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.160022377592464
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.002256447202384
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.009254728158205
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.050762564346251
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-9.56724218978742
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.004529486422668
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.000159419696223
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.060881529570148
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.008898492142157
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.046285706929434
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.253879004996376
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-47.8486845371901
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.022653337571519
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.00079730632948
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.304487024030103
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.003856977702414
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.016018153621779
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.087860231012056
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor16.5590552756442
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.007839669421487
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.000275924818188
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.10537421269569
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.009091585898181
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.049410836776859
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.271020470662189
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor51.0793438946281
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.024182851239669
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.000851139056105
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.32504545448469
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.018533879543494
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.109801859504131
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.602267712582643
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor113.509653099174
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.053739669421487
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.001891420124679
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.7223232321882
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor18.5319040797022
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor17.6105577056132
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor5.85
PaDEL2DALogp2Square of AlogPALOGP descriptor34.2225
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor26.4800859916803
PaDEL2DAMRMolar refractivityALOGP descriptor92.3588
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor24.5284650981818
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor18.8366887349063
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor43.76
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor16.3414043285319
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.772727272727273
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.365384615384615
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.204166666666667
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.119047619047619
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.060840707964602
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.031754032258065
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.016651459854015
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptor0.008772321428571
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.015204418011691
Pybel1DatomsNumber of atomsConstitutional descriptor22
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor220.31266
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor3285.8566947028
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor16523.07121
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor84.9178
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor37.3552240512117
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor10282.8205184504
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor220.075424
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor3527.353834328
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor7129.177094
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor82.7318
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor42.0601851851852
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor11473.1875188024
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor495.397802000001
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor7798.41562046181
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor19312.494062
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor187.3598
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor91.8238645023625
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor25109.1828068095
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor773.887578000001
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor11634.2335620522
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor45915.8353679999
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor297.1656
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor132.564471879287
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor36483.3996741147
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor560.656266
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor8091.965272377
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor46361.138121
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor218.1729
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor89.5300354366713
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor24782.5638113284
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor183.0769
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor2601.9907501588
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor16783.5898
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor71.5912
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor28.4586191129401
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor7895.63513239435
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor48.3025
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor672.6377112676
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor5026.81
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor19.0096
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor7.24340801707057
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor2015.88383365236
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.602841312365315
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.89876909090909
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor15.8998676121818
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor2996.65484181818
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.41872727272727
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor0.049933491291516
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor19.0693333297685
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor0.102716018871101
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.632458710743816
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor3.46906202447604
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor653.81560185124
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.309540495867774
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.010894579918149
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor4.16058181740406
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.126361043333509
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.518264776859482
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-2.84270360339007
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-535.765562628096
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.253651239669413
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.008927502988483
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-3.40936565592828
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.694082387088233
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-3.61028514049587
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-19.8025623897173
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-3732.19739390083
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-1.76696033057851
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.062189893699434
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-23.7499878743481
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.196705862823118
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.816925834710723
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor4.48087178161485
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor844.511819057854
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.39982314049586
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.014072165727609
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor5.3740848474802
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.145465374370889
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.790573388429743
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor4.33632753059503
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor817.26950231405
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.386925619834707
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.013618224897686
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor5.20072727175504
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.074135518173976
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.439207438016526
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor2.40907085033057
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor454.038612396694
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.214958677685949
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.007565680498715
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor2.8892929287528
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor16.2506927065058
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor17.0848957891077
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.845760046742372
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.396283096698696
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.226781027298929
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.137221547050968
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.070360794900352
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.036985800153288
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.01957985641712
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptor0.010378513300083
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor2.07782967592302
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.304841613462163
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.159115196672285
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor17.4357020614272
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor9.82031249999999
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor34.9798579085327
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.9
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor574.695536125515
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.211476004604537
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.281288437848439
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.465212719880346
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.542574921172478
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.465212719880346
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.465212719880346
Pybel1DbondsNumber of bondsConstitutional descriptor26
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor5.04
PaDEL2DC2SP3Singly bound carbon bound to two other carbons PaDEL Carbon Types descriptor2
PaDEL2DC3SP3Singly bound carbon bound to three other carbons PaDEL Carbon Types descriptor8
RDKit2DCalcNumBridgeheadAtomsNumber of bridgehead atomsTopological descriptor4
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor17
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 descriptor9.53557367611073
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor18.6067210283322
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor9.5
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor5.76778683805536
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor10.3033605141661
RDKit2DChi2nSimilar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor6.41657292693096
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor13.6068616379357
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 descriptor6.47759069042635
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor17.2899149284219
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 descriptor5.87789416820745
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor16.0265396474795
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor3.46540140716034
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor3.13725227312063
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor2.27272727272727
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor1.90909090909091
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor2.27272727272727
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor2.27272727272727
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor6.223
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor97.546
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.33505948377583
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 descriptor2.05072016460905
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 descriptor61.3231481481481
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.26834974400876
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor1.91227788417107
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.35713828062388
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor-576.080684397767
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor1479.16856501283
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor126.114874104519
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.17654474778549
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.16998721523283
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.23031283918248
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.466665523911622
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.446884110821606
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.634877674902447
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.473193855465542
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.419512141251433
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.417549922245792
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.435565128331839
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.458468105038285
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.435112170516165
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.660643067014225
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.466198702927361
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.402974279570196
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.40067890427601
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.421796091248393
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.40992585482592
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.386353462670989
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.6167571422544
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.417745722230974
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.354058326963862
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.351758388711025
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.372951619602252
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor232
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.589421729724293
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor63.6486884204727
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor194.445655384426
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor58.493058747018
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor60.4077309940333
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor47.599528797015
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor57.9023245789436
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor61.8963980546529
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor61.5965090429557
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor47.9347719831767
RDKit2DEState_VSA1MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor47.6600865584998
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor139.21127868279
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor13.57148
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.61689
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor16
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor16
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.72727
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.72727
PaDEL2DETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom descriptor0.11689
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-16
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.72727
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.6223
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.6223
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.13992
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor1.07402
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor1.07402
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.45172
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor1.07402
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor1.07402
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor46.09847
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor1.414
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor1.586
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor4.01403
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor1.00843
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor8.49157
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor50.1125
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor9.5
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor2.09538
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.06427
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.07209
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.18246
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.04584
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.38598
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.57437
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.63158
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom descriptor0.36842
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor539.62623216
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.454545454545455
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.851027913051097
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-1.53408635617705
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.127632967262048
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor0.227272727272727
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor0.363636363636364
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor0.5
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.148972086948903
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.268541187115928
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.026060229752153
RDKit1Dfr_alkyl_halideNumber of alkyl halidesConstitutional descriptor12
RDKit1Dfr_halogenNumber of halogensConstitutional descriptor12
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor1
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor214.12
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor0.931154483966849
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.888461538461539
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.888461538461539
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.888461538461538
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.888461538461539
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.888461538461539
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.888461538461538
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor1.09133188067674
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.1
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.1
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor1.1
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.1
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor1.1
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor1.1
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor1.25273583646578
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.28333333333333
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.28333333333333
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor1.28333333333333
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.28333333333333
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor1.28333333333333
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.28333333333333
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.75882799902304
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.754901960784314
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.754901960784314
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.754901960784314
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.754901960784314
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.754901960784314
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.754901960784313
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.578860931528653
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.48125
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.48125
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.48125
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.48125
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.48125
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.48125
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor6.90368025983243
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor4.40705359849412
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.566506988295173
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor9
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor10.6666666666667
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor14.1388888888889
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor4.00222222222222
PaDEL2DGGI5Topological charge index of order 5Topological Charge descriptor0.472222222222222
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor1.43521862139918
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor1.14400891632373
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor2429.45188150384
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor49.2894702903555
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor13.4432033238113
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor11266.2305509211
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor106.142501152559
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor22.4177942093761
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor2429.45188150384
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor49.2894702903555
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor13.4432033238113
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor3.48
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor22
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor545.546
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor4.94065645841247e-324
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor-0.027352537722908
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor1
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor0.994030211476956
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor1.32217934551667
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor2.18670434591002
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor2.55034070954639
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor2.18670434591002
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor2.18670434591002
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.000323144848943
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor52019.6365419224
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.346153846153846
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.19047619047619
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.181267806267806
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.078474945533769
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge descriptor0.029513888888889
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.8258866773205
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor17.5698191907123
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor3.34914354937268
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor0.707758876574715
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.129930300501783
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.132144733652068
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor14.3520710059172
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor2.33333333333333
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor0.478710002519526
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.115872850039849
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.129233365324569
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.135492819561155
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.135746843422091
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.133486690769271
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor3.16158575178336
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor3.09385220857348
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor3.68762824513513
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor3.18362315815819
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.99760479443483
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor2.99058610466833
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor3.05441932350182
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.38717244079657
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.32557228821677
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.86558086593823
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.40721432152569
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.23804024542512
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor2.23165711026352
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.28971011973056
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.97965983064805
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.92189793430747
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.42825900745921
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.99845291780487
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.83981994298168
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.83383453585328
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.88827030882722
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor184.633769012333
PaDEL2DLipinskiFailuresNumber failures of the Lipinski's Rule Of 5Rule Of Five descriptor1
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor8.08355380658436
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.0950318234364
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.0950318234364
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor6.223
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.072
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor0.144173188941512
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.184615384615389
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.184615384615385
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.184615384615385
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.184615384615388
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.184615384615383
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.184615384615386
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.082346444137471
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.070238095238092
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.070238095238095
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor-0.070238095238095
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.070238095238093
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.070238095238096
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.070238095238095
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.324740231155256
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.351282051282051
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.351282051282052
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.351282051282051
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.351282051282051
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.351282051282051
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.351282051282051
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.140755962991617
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.121568627450977
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.12156862745098
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.121568627450981
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.121568627450978
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.121568627450982
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.12156862745098
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.331786965586667
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.374999999999996
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.374999999999999
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.375
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.374999999999996
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.375000000000002
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.374999999999999
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.676372606842476
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.833333333333328
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.833333333333333
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.833333333333333
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.833333333333329
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.833333333333336
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.833333333333332
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor6.78863425925926
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.163244785125201
PaDEL2DMAXDNMaximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor0.105991083676269
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 descriptor3.16947530864198
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 descriptor0.089539609053498
PaDEL2DMAXDP2Maximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor2.67752314814815
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor6.78863425925926
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.43521862139918
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.163244785125201
PaDEL2DmaxsClMaximum atom-type E-State: -ClElectrotopological State Atom Type descriptor1.43521862139918
PaDEL2DmaxssssCMaximum atom-type E-State: >C<Electrotopological State Atom Type descriptor1.14850051440329
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor2.4434
PaDEL2DMDEC.44Molecular distance edge between all quaternary carbons MDE descriptor25.5765302060876
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor1.30218855218855
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.30034186173108
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor22.8841183609737
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor26.8219079694502
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor48.7010452809279
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor61.4169917100188
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor57.0533553463825
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor48.7010452809279
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor1.78516203703704
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.112941707289512
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-1.91947530864198
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.42509259259259
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.112941707289512
PaDEL2DminsClMinimum atom-type E-State: -ClElectrotopological State Atom Type descriptor1.42509259259259
PaDEL2DminssssCMinimum atom-type E-State: >C<Electrotopological State Atom Type descriptor1.14400891632373
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.003
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.647
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.682
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor2.576
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor13.338
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor1.871
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.24
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor6.223
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor97.5459999999999
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor545.546
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor6.11591814266357
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor3529.5511754282
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.07158703260829
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor1.23822978443159
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor3293.76062608478
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor1.15551023552206
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor2850.48156635035
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor1.16657593903103
PaDEL2DMPC10Molecular path count of order 10Path Count descriptor348
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor60
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor126
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor226
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor372
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor548
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor700
PaDEL2DMPC8Molecular path count of order 8Path Count descriptor732
PaDEL2DMPC9Molecular path count of order 9Path Count descriptor604
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor1.13048128342246
Pybel2DMRmolar refractivityMolecular property descriptor97.5459999999999
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.14480566774813
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor1.04955775956183
Pybel2DMWMolecular weightPaDEL Weight descriptor545.543
PaDEL2DMWMolecular weightPaDEL Weight descriptor539.62623216
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor14.4462124916253
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor5.15329159449778
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor6.30078579466324
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor7.46450983463653
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor8.62568878756954
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor9.79037484390448
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor10.9534171712571
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor12.1181208264635
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor13.2816499885852
PaDEL2Dn4RingNumber of 4-membered ringsRing Count descriptor2
PaDEL2DnAtomNumber of atomsAtom Count descriptor22
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor26
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor26
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor26
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor26
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor26
PaDEL2DnCNumber of carbon atomsAtom Count descriptor10
PaDEL2DnClNumber of chlorine atomsAtom Count descriptor12
PaDEL2DnF10RingNumber of 10-membered fused ringsRing Count descriptor2
PaDEL2DnF5RingNumber of 5-membered fused ringsRing Count descriptor4
PaDEL2DnF6RingNumber of 6-membered fused ringsRing Count descriptor4
PaDEL2DnF7RingNumber of 7-membered fused ringsRing Count descriptor8
PaDEL2DnF8RingNumber of 8-membered fused ringsRing Count descriptor4
PaDEL2DnF9RingNumber of 9-membered fused ringsRing Count descriptor4
PaDEL2DnFRingNumber of fused ringsRing Count descriptor26
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor12
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor22
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.807825491383394
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.933266466285778
PaDEL2DnRingNumber of ringsRing Count descriptor2
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor12
PaDEL2DnsClCount of atom-type E-State: -ClElectrotopological State Atom Type descriptor12
PaDEL2DnssssCCount of atom-type E-State: >C<Electrotopological State Atom Type descriptor10
PaDEL2DnT10RingNumber of 10-membered rings (includes counts from fused rings)Ring Count descriptor2
PaDEL2DnT4RingNumber of 4-membered rings (includes counts from fused rings)Ring Count descriptor2
PaDEL2DnT5RingNumber of 5-membered rings (includes counts from fused rings)Ring Count descriptor4
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor4
PaDEL2DnT7RingNumber of 7-membered rings (includes counts from fused rings)Ring Count descriptor8
PaDEL2DnT8RingNumber of 8-membered rings (includes counts from fused rings)Ring Count descriptor4
PaDEL2DnT9RingNumber of 9-membered rings (includes counts from fused rings)Ring Count descriptor4
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor28
RDKit1DNumAliphaticCarbocyclesThe number of aliphatic (containing at least one non-aromatic bond) carbocycles for a moleculeConstitutional descriptor6
RDKit1DNumAliphaticRingsThe number of aliphatic (containing at least one non-aromatic bond) rings for a moleculeConstitutional descriptor6
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor12
RDKit1DNumSaturatedCarbocyclesThe number of saturated carbocycles for a moleculeConstitutional descriptor6
RDKit1DNumSaturatedRingsThe number of saturated rings for a moleculeConstitutional descriptor6
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor124
PaDEL2DnXNumber of halogen atoms (F, Cl, Br, I, At, Uus)Atom Count descriptor12
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.419953533667855
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.421429822434712
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.410581900026566
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.419488910216379
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.423661879707437
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.423831228948061
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.422324460512847
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.317088189501599
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.316778388368516
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.319054839155452
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.317185691342397
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.316309988227273
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.316274450067561
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.316590647395909
RDKit3DPBFPlane of Best FitGeometrical descriptor0.933277658964463
RDKit2DPEOE_VSA10MOE Charge VSA Descriptor 10MOE-type descriptor38.9933783315289
RDKit2DPEOE_VSA11MOE Charge VSA Descriptor 11MOE-type descriptor8.66670822697088
RDKit2DPEOE_VSA5MOE Charge VSA Descriptor 5MOE-type descriptor92.8075191218601
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor46.4037595609301
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.333333333333333
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor3.29583686600433
PaDEL2DpiPC10Conventional bond order ID number of order 10Path Count descriptor5.85507192220243
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor4.11087386417331
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor4.84418708645859
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor5.4249500174814
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor5.92157841964382
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor6.30809844150953
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor6.55250788703459
PaDEL2DpiPC8Conventional bond order ID number of order 8Path Count descriptor6.59714570188665
PaDEL2DpiPC9Conventional bond order ID number of order 9Path Count descriptor6.40522845803084
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor2888.07471119965
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor3336.54150412469
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor3575.12203069236
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor698.321592620349
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-1258.81373693366
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-104.73082680655
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor122.240908222582
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor220.354828079175
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor21.3840472979683
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.317211731707684
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor2.99692967540914
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor6.40138784838751E-12
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor6.4013878483875E-12
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor6.40138784838763E-12
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor6.40138784838751E-12
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor6.4013878483875E-12
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor6.40138784838749E-12
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor6.4013878483875E-12
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor10.6057091809052
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor10.6051345665251
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor10.6142183015728
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor10.605910616624
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor10.6047556363818
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor10.6043693246675
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor10.6048278721423
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor0.652902162280381
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor0.641517534847928
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.821490300587581
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor0.656893135514046
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor0.634009928609491
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor0.626356073967749
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.635441109673622
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor14.1905243895769
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor14.1884053274443
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor14.221904625934
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor14.1912672445804
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor14.1870079108367
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor14.185583273706
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor14.187274301408
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor8.00117510860912
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor7.19271296945948
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor22.6580245797257
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor8.29001795081906
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor6.67212227583113
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor6.1516588450643
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor6.7705933752049
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor10.4041530991183
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor8.8706735672799
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor49.7468730181592
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor10.9753688175946
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor7.93717869747635
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor7.0491192204444
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor8.11036382041295
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor19.6389145846089
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor17.8721736715435
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor45.8114091598059
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor20.2582798944924
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor16.7071404634022
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor15.5194501788105
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor16.9292288551507
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor5.51916676128639
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor5.02266149273158
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor12.8716163150385
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor5.69322069927714
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor4.69524049685487
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor4.36144132978289
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor4.75765702676004
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor0.660968765959967
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor0.600299469387014
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor1.5872225003588
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor0.68229318031141
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor0.560421164254461
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor0.519872499625843
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor0.568015218804248
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor18.7264164468453
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor15.800283861299
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor90.7869002692183
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor19.8102990428749
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor14.0049414545474
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor12.2845035400603
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor14.338954641797
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor1.06767534450821
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor0.884202951341517
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor5.80770845576255
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor1.13608468841933
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor0.772669187631822
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor0.666700317215044
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor0.793351095206214
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor1.00796680459171
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor0.834754898161275
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor5.4829189081369
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor1.07255043307108
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor0.729458534440956
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor0.629415853630154
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor0.748983829651575
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor1.26389977690657
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor1.04670761452811
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor6.87508750607922
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor1.3448818422435
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor0.914675438459478
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor0.789230908558391
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor0.939158403720156
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor1.13907017366833E-15
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor9.4332908830684E-16
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor6.19606654152731E-15
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor1.2120540106092E-15
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor8.24337126703371E-16
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor7.11282179569904E-16
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor8.46402021405428E-16
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor1.98023074590804E-52
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor1.639942215464E-52
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor1.07716291347623E-51
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor2.10711040723674E-52
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor1.4330791561634E-52
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor1.23653737369383E-52
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor1.47143814747429E-52
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor6.6406155908745E-111
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor5.49947316323975E-111
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor3.61221784477545E-110
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor7.06610088289175E-111
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor4.80576710923257E-111
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor4.14667299728491E-111
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor4.93440227777325E-111
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor4.29564191878352E-191
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor3.5574664920676E-191
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor2.33664999599109E-190
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor4.57087731393677E-191
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor3.10872604562433E-191
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor2.68237516640818E-191
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor3.19193679840039E-191
PaDEL3DRDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor5.36012537002741E-293
PaDEL3DRDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor4.4390260542373E-293
PaDEL3DRDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor2.91568458479267E-292
PaDEL3DRDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor5.70356559437187E-293
PaDEL3DRDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor3.87908528240054E-293
PaDEL3DRDF95uRadial distribution function - 095 / unweightedRDF descriptor3.3470823344297E-293
PaDEL3DRDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor3.98291611268081E-293
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.982101887161014
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor6
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.087713736129564
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor5.49945931883186
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.461538461538462
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.126115373099957
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.017898112838986
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor23.584
Pybel1DsbondsNumber of single bondsConstitutional descriptor26
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor5
PaDEL2DSC.4Simple cluster, order 4ChiCluster descriptor0.75
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor6.40625
PaDEL2DSC.6Simple cluster, order 6ChiCluster descriptor2.6875
PaDEL2DSCH.4Simple chain, order 4ChiChain descriptor0.125
PaDEL2DSCH.5Simple chain, order 5ChiChain descriptor0.875
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor3.5625
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor11.3125
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor17.1735082304527
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor160.607520958084
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.222905136009398
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.296490552740148
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.490354944960056
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.571898153766447
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.490354944960056
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.490354944960056
RDKit2DSlogP_VSA12MOE logP VSA Descriptor 12MOE-type descriptor139.21127868279
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor47.6600865584998
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor2.51741007194249
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.5799309511452
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor7.93421720733425
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor2.80733944954124
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.853211009174395
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.999463556851254
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor7.76470588235291
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor139.21127868279
RDKit2DSMR_VSA5MOE MR VSA Descriptor 5MOE-type descriptor47.6600865584998
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor25.6646706586826
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor17
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor9.5
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor12.25
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor15
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor13.75
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor11.8125
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor9.125
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptor6.140625
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor115.933492716306
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor120.654381370045
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor89.4288021979258
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor114.478625686983
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor124.329232456072
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor123.588697997592
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor90.2276466576078
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor128.658221485857
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor388.891310768851
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor117.993191866077
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor121.947052148254
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor95.920434458472
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor116.775539782062
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor125.027314190851
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor124.406440907743
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor96.5805878340783
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor19.625
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor42.875
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor86.328125
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor81.4869447388111
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor223.025563826068
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor75.9141761933414
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor77.9829701751702
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor64.1595049999359
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor75.2760746121408
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor79.5921104054816
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor79.2679064323598
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor64.5209174962915
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor24.8705882352941
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.779682962953136
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor5.84810097662988
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor17.6768777622205
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor5.36332690300351
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor5.54304782492065
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor4.36001974811236
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor5.30797908100282
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor5.68305973594776
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor5.65483822307924
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.39002671973083
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor63.6486884204727
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor194.445655384426
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor58.493058747018
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor60.4077309940333
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor47.599528797015
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor57.9023245789436
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor61.8963980546529
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor61.5965090429557
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor47.9347719831767
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor4.30065159668326
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor4.28633401934982
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor4.65698264537012
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor4.30586896659874
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor4.27732843726982
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor4.27901942817379
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.32546179628894
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.29071098322426
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor4.09582911913488
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.3380932271291
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor3.26880187855973
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.27291813068209
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.19021109748079
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.16310083345079
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor3.8736493813538
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.20015438014171
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor3.14619283396012
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.14935867391446
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.79242856849985
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.75476719150281
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor3.77400854038096
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.80622009094017
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor2.73124818090541
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.73565303087583
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.7194347453573
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.66479845208738
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor3.67419609296077
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.73911950716797
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor2.62999395263947
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.63655385968176
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.24071845504025
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.17842130459877
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor3.44612174095739
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.26324206323637
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor2.1389371834609
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.1463655913212
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.95813639455727
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.87269966819615
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor3.36380871891305
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.98845613245849
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor1.81724299894475
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.82775903106013
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.90173736477682
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.81740741742658
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor3.31632307882916
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.93176077597054
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor1.76290882496828
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.77322745944575
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.93913376338755
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.95148442180701
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.81538918529756
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.93496838783459
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.96002850034983
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.95837428265029
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.69329695607878
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.7110638130616
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.51623031951197
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.68730456160186
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.72335174076743
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.72097297199304
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.17839233269968
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20685428644538
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor0.894818713403633
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.16877813096309
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.22649468431997
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.22269573493924
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.636260307238583
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.665783570815033
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor0.36486191822637
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.626371554413658
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.686365615091736
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.68237156691573
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.106471414296052
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.164562434457772
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.505339419645399
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.086638960143754
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.204096591262497
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.196485233443514
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.024758602497984
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.026797457987225
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.507816686735176
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.042147158320521
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.062393973584357
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.055509698791173
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.425748256929935
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.346691328248065
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor1.27726506764202
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.45300721448927
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.293536226568571
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.303730358257069
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.473048489038385
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.396856655108736
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor1.33810319656125
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.49916913061672
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.345295028971133
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.355202861654187
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor12.0972227156081
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor3.97029191355212
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor5.73334127689775
PaDEL2DSRW5Self-returning walk count of order 5WalkCount descriptor3.71357206670431
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor7.76004068088038
PaDEL2DSRW7Self-returning walk count of order 7WalkCount descriptor6.8596149036542
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor9.8989271697798
PaDEL2DSRW9Self-returning walk count of order 9WalkCount descriptor9.60945200611217
PaDEL2DSsClSum of atom-type E-State: -ClElectrotopological State Atom Type descriptor17.1735082304527
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor25.1857246904589
PaDEL2DSssssCSum of atom-type E-State: >C<Electrotopological State Atom Type descriptor11.4746399176955
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor28.6481481481481
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor23.0902707103603
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor14.1358258016856
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor225.834717555342
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor470.275076553912
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor5.31966134566995
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor1.08584944218235
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor2.68660225385637
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.65653909110713
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor733.185875775966
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor23.805829124156
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor373.273102394346
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor956.256285163964
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor9.01486288767211
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor1.84801631789801
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor4.38257833508297
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.66427189072545
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor1199.09143919782
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor36.014989850119
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor541.840072094714
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor2104.1517032573
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor13.8252583483716
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor2.86058214670019
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor6.17631095629875
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.6350955669093
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor1699.68600322292
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor52.3987237832413
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor755.453145670986
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor4365.06522794581
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor20.3973897228588
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor4.26071037604733
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor8.35162783010908
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor4.75307094869754
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor2312.16258248571
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor67.5264192654578
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor958.210020101071
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor6255.82361260375
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor26.4190534853809
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor5.53725917044381
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor10.4678058475891
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor5.87730833087535
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor2904.89838960096
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor79.4818942019768
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor1106.82717050321
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor8271.62943105303
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor31.2803481397836
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor6.58201080291718
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor11.9190474545739
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor6.58201080291718
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor3317.14229263149
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor7.52841802322799
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor805.875980611404
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor7.34132243109772
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor21.868664652493
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor29.0879456013667
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor48.1074956100205
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor56.1074956100205
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor48.1074956100205
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor48.1074956100205
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor8.98146811853258
PaDEL2DtopoDiameterTopological diameterTopological descriptor6
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor4
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor0.5
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor7.58929039748875
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor3764
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor8.23350314023399
PaDEL2DTPSATopological polar surface areaMolecular property descriptor14.6865202315271
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor7.07546498284162
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor12.2918052886213
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor7.05607775078512
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor7.2323997520596
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor136.134051333203
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 descriptor302.266824700667
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor5.4594316186373
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor5.75434125231117
PaDEL2DVC.4Valence cluster, order 4ChiCluster descriptor0.888375280942412
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor8.13638166729141
PaDEL2DVC.6Valence cluster, order 6ChiCluster descriptor3.53702463322285
PaDEL2DVCH.4Valence chain, order 4ChiChain descriptor0.125
PaDEL2DVCH.5Valence chain, order 5ChiChain descriptor0.941946709513841
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor4.06130922971954
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor13.5892599752351
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor41.0013105038881
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor1.4432899320127E-15
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.040843564786466
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.11022302462516E-15
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.0547118733939E-15
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor2.77555756156289E-16
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor4.9960036108132E-16
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.77555756156289E-16
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor7.21644966006352E-16
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.77635683940025E-15
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor6.56040878187593E-17
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.001856525672112
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor5.04646829375071E-17
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor4.79414487906318E-17
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor1.26161707343768E-17
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor2.27091073218782E-17
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor1.26161707343768E-17
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor3.28020439093796E-17
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor8.07434927000114E-17
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-75.1780726668742
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-7.03561320627608
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-75.7552740487027
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-75.8681192963553
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-78.8051216431665
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-77.5119909803818
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-78.8051216431665
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-76.7029964641061
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-74.7212660643621
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor38.7798914937107
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor61.1214452632483
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor41.7414493367335
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor18.6067210283322
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor10.3033605141661
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor13.6068616379357
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor17.2899149284219
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor15.9015396474795
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor13.7587176570232
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor10.7297613165819
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptor7.26495931005799
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor23.7589122457283
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor53.3493466655434
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor110.983830748208
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor14000049.6990691
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor191.157007760885
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor14000049.0867837
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor14000049.310796
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor14000047.8892864
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor14000049.0184808
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor14000049.48773
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor14000049.4518934
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor14000047.9241852
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor636365.895412231
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor8.68895489822205
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor636365.867581077
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor636365.877763453
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor636365.81314938
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor636365.8644764
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor636365.885805907
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor636365.884176974
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor636365.814735692
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor36.2000571625148
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor11.5568092651585
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor36.2000570662989
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor36.2000571015007
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor36.2000568781214
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor36.2000570555656
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor36.2000571293045
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor36.2000571236731
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor36.2000568836055
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor35.7597800644976
RDKit2DVSA_EState1VSA EState Descriptor 1MOE-type descriptor-3.83895061728395
RDKit2DVSA_EState10VSA EState Descriptor 10MOE-type descriptor79.9949074074074
RDKit2DVSA_EState2VSA EState Descriptor 2MOE-type descriptor-14.3226234567901
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor35.5457138288567
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor37.5233573777625
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor573.016512433172
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-1032.93534807372
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-85.9381891597309
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor680
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor78
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor100.306305356433
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor180.814908801462
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor17.5469473289644
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor44.247989654541
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor2.01127225702459
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor30.4742050170898
PaDEL2DXLogPXLogPXLogP descriptor6.358
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor172
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor128.327387041303
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor126.55220459376
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor127.821101407835
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor116.460610474259
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor120.470195509639
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor127.821101407835
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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.