2-Amino-1,3,4-triazole

ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.2761432
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor183.8219571517
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor107.7376694
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.2196251619396
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor5.10277777777778
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor194.462547410911
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.6009432
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor177.55776328918
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor109.185069
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.370896121
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor4.78333333333333
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor222.400121995435
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.485458
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor181.162853297989
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor96.0870690714286
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.2348973382035
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor4.77380952380952
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor191.070462510324
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.28723272727273
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor187.693763391809
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor44.3165176363636
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.946217701818182
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor4.01515151515151
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor127.505546490831
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.4034
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor181.740180339681
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor8.702442
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.720168029318375
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor2.125
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor72.9528738419624
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor6.718464
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor184.917652024249
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor1.016064
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.444612904849
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor31.0837444309303
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.0292923033487502
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.07593824
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.43484697373976
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor37.03984216
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.13653287156376
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor1.03583333333333
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor36.0695089479087
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.0213809686034732
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0322380799999999
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-1.041210548396
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-1.87548151999999
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.0111763206
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.527222222222222
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.01072096987632
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.0112850578406876
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.01951096
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.308779289714998
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor2.08507471142858
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.0105663413861457
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.221904761904762
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-2.42495507591722
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.0120636118460741
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0449060945454545
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.0906982796743791
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-26.5300583054545
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.0531780866656509
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.381792929292929
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-20.6154433976709
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.00187201725412162
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.00199625999999985
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.0130990886937348
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-1.66634003500002
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.014706504222735
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.110138888888889
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-3.50248847025621
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.0135404758975982
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0737665599999997
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.00871717260963949
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor54.76296004
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.13981930734564
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.03361111111111
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor49.1422008804823
Pybel1DabondsNumber of aromatic bondsConstitutional descriptor5
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.36805689385127
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.60076935950397
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor-1.1499
PaDEL2DALogp2Square of AlogPALOGP descriptor1.32227001
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor1.02046003253977
PaDEL2DAMRMolar refractivityALOGP descriptor18.5507
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor8.4043596128
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.72102866324423
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor10.587172
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor2.41065838014685
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.734296232322636
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.482307808352892
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.34137553798553
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.234835264302479
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.161419446707271
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.144337567297406
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.385966878923354
Pybel1DatomsNumber of atomsConstitutional descriptor10
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor82.761432
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1838.219571517
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor1077.376694
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor12.196251619396
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor51.0277777777778
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor1944.62547410911
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor86.009432
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1775.5776328918
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor1091.85069
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor13.70896121
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor47.8333333333333
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor2224.00121995435
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor118.796412
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor2536.27994617185
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor1345.218967
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor17.288562734849
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor66.8333333333333
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor2674.98647514453
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor91.15956
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor2064.6313973099
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor487.481694
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor10.40839472
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor44.1666666666667
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1402.56101139914
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor59.2272
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor1453.92144271745
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor69.619536
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor5.761344234547
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor17
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor583.6229907357
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor13.436928
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor369.835304048498
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor2.032128
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.889225809698
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor2
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor62.1674888618605
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.292923033487502
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.7593824
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor14.3484697373976
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor370.3984216
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.3653287156376
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor10.3583333333333
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor360.695089479087
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.213809686034732
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.322380799999999
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-10.41210548396
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-18.7548151999999
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.111763206
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-5.27222222222222
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor10.1072096987632
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.157990809769626
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.273153440000001
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor4.32291005600997
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor29.1910459600001
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.14792877940604
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor3.10666666666667
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-33.9493710628411
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.132699730306815
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.49396704
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.99768107641817
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-291.83064136
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.58495895332216
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-4.19972222222222
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-226.76987737438
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.014976138032973
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0159700799999988
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.104792709549879
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-13.3307202800001
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.11765203378188
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.881111111111111
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-28.0199077620497
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.0270809517951964
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.147533119999999
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.017434345219279
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor109.52592008
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.27963861469128
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor2.06722222222222
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor98.2844017609645
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor2.52981102196288
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.41908733967224
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.508187954896528
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.250381084931516
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.12438753621515
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.061950688628327
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.0307055286079623
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.0166666666666667
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor3.04964832131393
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.196946398533943
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.301274747498249
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor6.34567915733049
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor4.90069638795091
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor14.0098020622408
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.9938320191492
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor109.108505534485
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.424531105857093
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.793994175419805
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.870839818898901
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.870839818898901
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.870839818898901
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.870839818898901
Pybel1DbondsNumber of bondsConstitutional descriptor10
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor5.692828
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.40577739393582
RDKit2DChi0nSimilar to Hall Kier Chi0v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor3.04912772937917
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.04912772937917
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.89384685011735
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor1.50228650958909
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.50228650958909
RDKit2DChi2nSimilar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor0.870712753506052
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.870712753506052
RDKit2DChi3nSimilar to Hall Kier Chi3v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor0.433654820398289
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.433654820398289
RDKit2DChi4nSimilar to Hall Kier Chi4v, but uses nVal instead of valence.This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor0.214938700255736
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.214938700255736
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor1.8
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor0.475488750216347
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor0.200000000000001
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.200000000000001
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.200000000000001
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor0.2
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor-0.68981
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor22.2684
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.38947585042611
PaDEL2DDELSSum of all atoms intrinsic state differences. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor4.07407407407407
PaDEL2DDELS2Sum of all atoms intrinsic state differences. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor4.07407407407407
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.44474046941239
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor0.858441793852939
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.13114737488693
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor141.610692252601
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor512.885553248548
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor100.189991989478
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.39215074145341
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.37128071688485
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.15402104746994
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.493979761978917
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.540117006914541
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.219809508750191
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.383481788238184
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.512854227338714
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.537060538852112
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.310728402184529
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.451800661579795
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.497067204950857
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.190777221541414
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.305473088098621
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.44968851458153
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.47002721614957
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.260260073216581
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.443695426867403
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.407556257546992
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.447855063561335
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.442192498550126
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.429607999533167
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.364192961883168
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.583032572068834
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor29
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.957897721362708
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor8.82227463687127
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor18.0992582743575
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor6.42901402180396
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor5.78277645743297
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor6.41168095089889
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor12.212609873747
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor4.81995644376603
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor10.3244419359206
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor6.40891685252838
RDKit2DEState_VSA3MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor5.94833928098649
RDKit2DEState_VSA5MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor6.32732007476454
RDKit2DEState_VSA8MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor15.1813421375493
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor5.73366747716219
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor2.6
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.43333
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor7.25
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor3
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor4.25
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor1.20833
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.5
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.70833
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptor0.06667
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-1.25
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.20833
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.26667
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.26667
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptor0.22222
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.26601
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.7
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.96667
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.43333
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.7
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.74444
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor2.09171
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.02016
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.10616
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor3.13888
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor1.76678
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor1.12706
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor5.2306
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor2.89384
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor0.34862
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.00336
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.01769
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.52315
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.29446
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.18784
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.44828
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.15385
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.19231
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor84.043596128
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.5
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.386419509925298
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.317919524116181
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.077824199419978
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor1.83333333333333
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor2.66666666666667
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor2.83333333333333
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.613580490074702
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.504812030451652
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.082892879350412
RDKit1Dfr_anilineNumber of anilinesConstitutional descriptor1
RDKit1Dfr_Ar_NNumber of aromatic nitrogensConstitutional descriptor3
RDKit1Dfr_Ar_NHNumber of aromatic aminesConstitutional descriptor1
RDKit1Dfr_ArNNumber of N functional groups attached to aromaticsConstitutional descriptor1
RDKit1Dfr_NH0Number of Tertiary aminesConstitutional descriptor2
RDKit1Dfr_NH1Number of Secondary aminesConstitutional descriptor1
RDKit1Dfr_NH2Number of Primary aminesConstitutional descriptor1
RDKit1Dfr_NhpyrroleNumber of H-pyrrole nitrogensConstitutional descriptor1
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor6.04
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.67715147406184
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.25299401197605
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.93448839054126
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.787148714458777
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.05269018608241
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor1.36484312148029
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.811652458757694
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.589161637596543
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.660212825580366
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.906427414404976
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.761997284270131
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.996324691566487
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.588725433858177
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.914662153418342
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor1.3374470414498
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.50030268616372
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.792032290461314
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor1.57820306938272
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.09407020636326
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor1.35047173261172
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.33642430208595
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.657056259797497
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.84046884678918
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.531597137230415
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor1.13753963905255
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.06122252340615
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.03177795655672
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.1721922427026
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.00592739935109814
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor5.19535954771179
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor3.12815419376987
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.660838701001067
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor1
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor0.444444444444445
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor0.222222222222222
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor5.04861111111111
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor0.356481481481482
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor573.836797937298
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor23.9548908980462
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor8.30990638876138
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor858.260936575353
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor29.2960908070574
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor9.50327103084223
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor624.944637673742
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor24.9988927289539
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor8.5496272772725
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-1.06
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor7
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor3
Pybel1DHBDNumber of Hydrogen Bond Donors (JoelLib)Constitutional descriptor2
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor6
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor80.05
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.743402777777778
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor0.444444444444444
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.52192809488736
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor2.84643934467102
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor3.12192809488736
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor3.12192809488736
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor3.12192809488736
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor3.12192809488736
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.015765787413222
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor33.5488750216347
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.166666666666667
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.0634920634920635
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.111111111111111
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.341269841269841
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor3.14242914979757
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor0.965201510049995
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor0.313601333197293
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.590446527305757
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.589547360117415
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor4.16666666666667
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor1.63265306122449
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor0.979591836734694
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.581205986770113
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.610675586461544
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.596718981337912
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.596885078088093
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.602867106813996
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.5109781999818
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.62749831167473
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.62312504982629
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.21580654364723
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.56042241151485
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor2.62367576181096
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.98517235539728
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.943081352532803
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.989827155423055
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.628700725260916
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.776705220438481
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.941508007308103
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor0.964223890461966
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.714843315429752
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor5.11954251714767e-08
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor4.96997283201125e-08
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor6.06285008554322e-08
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor5.12317714608589e-08
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor5.07190240917055e-08
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor4.78270769654898e-08
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor5.60887705169932e-08
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor34.3882037678217
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor0.329550925925926
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.42505967238166
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.23470073259815
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor-0.0319
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.0432
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.729917628836293
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.424530249845136
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.725659646953296
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor-0.0506341660933252
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.0818580937469019
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.508983641727005
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.0280214785107276
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.385256758621171
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.256931948910062
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.215200153999838
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.0562927536899789
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.0773904574416814
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.21422824962648
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.0672300551532134
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.411835549510954
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.59135021493064
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.0632111168189488
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.716257326120705
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.389489256737833
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.368585289743777
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.571547658922765
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.0639081615342309
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.02628794135866
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.00912925833449234
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.0449877736466039
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.107714018274838
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.106328774470367
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.0971038578682754
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.462253710006587
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.971402023539125
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.00607533260980382
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor1.47848794288706
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.02407065598372
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.997854652721909
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1.36243054906717
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor5.04861111111111
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.368174033000223
PaDEL2DMAXDNMaximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor1.31018518518518
PaDEL2DMAXDN2Maximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor1.31018518518518
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 descriptor1.04861111111111
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 descriptor1.04861111111111
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.35648148148148
PaDEL2DmaxdsNMaximum atom-type E-State: =N-Electrotopological State Atom Type descriptor3.52777777777778
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptor0.356481481481482
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor5.04861111111111
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor5.04861111111111
PaDEL2DmaxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.7
PaDEL2DmaxHBint2Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor3.53402777777778
PaDEL2DmaxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.743402777777778
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.743402777777778
PaDEL2DmaxHsNH2Maximum atom-type H E-State: -NH2Electrotopological State Atom Type descriptor0.665277777777778
PaDEL2DmaxHssNHMaximum atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.7
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.215232733843724
PaDEL2DmaxsNH2Maximum atom-type E-State: -NH2Electrotopological State Atom Type descriptor5.04861111111111
PaDEL2DmaxssNHMaximum atom-type E-State: -NH-Electrotopological State Atom Type descriptor2.41666666666667
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.35648148148148
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor0.595
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor0.5
PaDEL2DMDEN.12Molecular distance edge between all primary and secondary nitrogens MDE descriptor1.31037069710445
PaDEL2DMDEN.22Molecular distance edge between all secondary nitroqens MDE descriptor1.88988157484231
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor2.69444444444444
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor8.0868725748503
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor13.509959091697
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor27.4394688523946
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor27.717113310897
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor27.717113310897
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor27.717113310897
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor27.717113310897
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.356481481481482
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.215232733843724
PaDEL2DmindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.35648148148148
PaDEL2DmindsNMinimum atom-type E-State: =N-Electrotopological State Atom Type descriptor3.46064814814815
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor0.356481481481482
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.356481481481482
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2.41666666666667
PaDEL2DminHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.665277777777778
PaDEL2DminHBint2Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor1.60775462962963
PaDEL2DminHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.743402777777778
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.743402777777778
PaDEL2DminHsNH2Minimum atom-type H E-State: -NH2Electrotopological State Atom Type descriptor0.665277777777778
PaDEL2DminHssNHMinimum atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.7
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.368174033000223
PaDEL2DminsNH2Minimum atom-type E-State: -NH2Electrotopological State Atom Type descriptor5.04861111111111
PaDEL2DminssNHMinimum atom-type E-State: -NH-Electrotopological State Atom Type descriptor2.41666666666667
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor0.356481481481482
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.486
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.587
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.568
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor1.213
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor3.523
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor1.397
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.24
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor-0.6131
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor20.7951
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor84.082
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor2.83758181395963
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor182.764367224313
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.40217401458561
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor3.4864851827994
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor130.343570286692
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor2.48648537665974
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor52.4208070999361
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.623183952095808
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor7
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor7
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor7
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor2
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor1.02196078431373
Pybel2DMRmolar refractivityMolecular property descriptor20.7871
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.04282592862345
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.611550987176878
PaDEL2DMWMolecular weightPaDEL Weight descriptor84.043596128
Pybel2DMWMolecular weightPaDEL Weight descriptor84.07996
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor9.24387185518498
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor3.29583686600433
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor4.00733318523247
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor4.76217393479776
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor5.49306144334055
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor6.25190388316589
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor6.98933526597456
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor7.74716496652033
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor8.48776438072542
PaDEL2Dn5HeteroRingNumber of 5-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2Dn5RingNumber of 5-membered ringsRing Count descriptor1
PaDEL2DnAtomNumber of atomsAtom Count descriptor10
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor6
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor6
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor10
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor2
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor2
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor2
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor8
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor8
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor4
PaDEL2DnCNumber of carbon atomsAtom Count descriptor2
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type descriptor1
PaDEL2DndsNCount of atom-type E-State: =N-Electrotopological State Atom Type descriptor2
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor1
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor4
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor4
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor4
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor4
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor4
PaDEL2DnHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor2
PaDEL2DnHBDonNumber of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)PaDEL HBond Donor Count descriptor2
PaDEL2DnHBDon_LipinskiNumber of hydrogen bond donors (using Lipinski's definition: Any OH or NH. Each available hydrogen atom is counted as one hydrogen bond donor)PaDEL HBond Donor Count descriptor3
PaDEL2DnHBint2Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor2
PaDEL2DnHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor1
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor6
PaDEL2DnHeteroRingNumber of rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
RDKit1DNHOHCountNumber of NHs or OHsConstitutional descriptor3
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor1
PaDEL2DnHsNH2Count of atom-type H E-State: -NH2Electrotopological State Atom Type descriptor1
PaDEL2DnHssNHCount of atom-type H E-State: -NH-Electrotopological State Atom Type descriptor1
PaDEL2DnNNumber of nitrogen atomsAtom Count descriptor4
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor4
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.28710965746232
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.712890402846337
PaDEL2DnRingNumber of ringsRing Count descriptor1
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor1
PaDEL2DnsNH2Count of atom-type E-State: -NH2Electrotopological State Atom Type descriptor1
PaDEL2DnssNHCount of atom-type E-State: -NH-Electrotopological State Atom Type descriptor1
PaDEL2DnT5HeteroRingNumber of 5-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnT5RingNumber of 5-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor1
RDKit1DNumAromaticHeterocyclesThe number of aromatic heterocycles for a moleculeConstitutional descriptor1
RDKit1DNumAromaticRingsThe number of aromatic rings for a moleculeConstitutional descriptor1
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor3
RDKit1DNumHDonorsNumber of Hydrogen Bond DonorsConstitutional descriptor2
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor4
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor32
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.726964351537172
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.726364906744943
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.720803991180075
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.740450390974363
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.731145987558608
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.731256718725396
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.735244737875997
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.273035633641016
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.273635079515699
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.279195981895773
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.259549591905648
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.268853997958231
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.2687432679445
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.264755241350505
RDKit3DPBFPlane of Best FitGeometrical descriptor0.000231763665126
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor5.73366747716219
RDKit2DPEOE_VSA10MOE Charge VSA Descriptor 10MOE-type descriptor6.32732007476454
RDKit2DPEOE_VSA12MOE Charge VSA Descriptor 12MOE-type descriptor5.94833928098649
RDKit2DPEOE_VSA3MOE Charge VSA Descriptor 3MOE-type descriptor10.0826603292482
RDKit2DPEOE_VSA4MOE Charge VSA Descriptor 4MOE-type descriptor5.09868180830104
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.333333333333333
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor2.19722457733622
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor2.56494935746154
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor2.77258872223978
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor3.13549421592915
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor1.94591014905531
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor45.2175577509365
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor112.274742848116
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor157.492291100903
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor240.89143419104
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-198.188984134069
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-48.5151047799635
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor382.502126443641
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor314.696569114479
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor51.674887209514
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.440165582408477
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1.97142857142857
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor1.4026489432814
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor3.72584539890111
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor5.21950718397334
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.332104450013337
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor0.984281456573688
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor3.37309345194641
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor3.46787528228435
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor0.746892889747052
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor0.703603308233197
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor0.797962872402751
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor0.698629900251973
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor0.368613282216201
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor1.01856774404117
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor0.593497059198461
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor0.42942199664609
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor3.85190398958497
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor4.85996401951953
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor1.51853506882942
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor1.74896277461406
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor3.27853496340041
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor3.67605779188303
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor1.58791193191973
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor2.18058063253161
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor3.09935048213153
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor0.918937169271788
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor0.546056747970197
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor2.85545219058337
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor1.99984031702322
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor0.532332722794543
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor1.47678755992838
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor1.95054121288369
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor0.131401137000729
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor0.544750495855218
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor0.940551026204851
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor1.49978708652762
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor0.380292494473536
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor2.07139189159773
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor2.48336064679176
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor2.02346968323653
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor0.823745524566721
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor4.94875333562973
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor1.62562538384114
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor1.01641194576882
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor2.23779591771833
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor3.2086704358708
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor0.132213175823493
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor0.678905302316794
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor1.2320892306151
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor2.36896845566592
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor0.43729839295698
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor0.804799167866581
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor1.1426047567435
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor0.071740748579644
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor0.19278354862875
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor0.867152924671361
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor0.733025050436971
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor0.150521528421363
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor0.294385518281487
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor0.481865641849663
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor0.002327074266392
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor0.052674040695154
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor0.098302518325193
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor0.330405686592917
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor0.024249908039469
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor8.30546631523446e-05
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor0.000135948224635
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor6.56534908557002e-07
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor1.48608692857832e-05
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor2.77339815972782e-05
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor9.3216993701963e-05
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor6.84159993823916e-06
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor6.7863340619351e-29
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor1.11082271901494e-28
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor5.36449736075301e-31
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor1.21427045269075e-29
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor2.26612277797646e-29
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor7.61669044819867e-29
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor5.59021985482519e-30
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor1.06950384980885e-74
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor1.75061994237114e-74
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor8.45427078486436e-77
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor1.91365015634316e-75
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor3.57133470451979e-75
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor1.20036527568582e-74
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor8.81000198553238e-76
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor3.25091320797611e-142
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor5.3212650836347e-142
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor2.56979912351267e-144
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor5.81681923801713e-143
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor1.08555936129654e-142
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor3.64868563102448e-142
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor2.67792881925407e-143
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor1.9059183989458e-231
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor3.1197071037406e-231
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor1.50660048969648e-233
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor3.41023647813123e-232
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor6.36432727507663e-232
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor2.13912111190076e-231
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor1.56999386977206e-232
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.825428525593107
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor1
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.335047615052984
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor17.0025068080287
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.166666666666667
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.208217449396355
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor12.5921078221265
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.174571474406893
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor10.432
Pybel1DsbondsNumber of single bondsConstitutional descriptor5
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor0.288675134594813
PaDEL2DSCH.5Simple chain, order 5ChiChain descriptor0.144337567297406
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor0.144337567297406
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.35648148148148
PaDEL2DSdsNSum of atom-type E-State: =N-Electrotopological State Atom Type descriptor6.98842592592593
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor0.356481481481482
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor7.46527777777778
PaDEL2DSHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type descriptor1.36527777777778
PaDEL2DSHBint2Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2Electrotopological State Atom Type descriptor5.14178240740741
PaDEL2DSHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.743402777777778
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.743402777777778
PaDEL2DSHsNH2Sum of atom-type H E-State: -NH2Electrotopological State Atom Type descriptor0.665277777777778
PaDEL2DSHssNHSum of atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.7
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor80.868725748503
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.458146007804834
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.856863623584101
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.939794000867204
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.939794000867204
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.939794000867204
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.939794000867204
RDKit2DSlogP_VSA1MOE logP VSA Descriptor 1MOE-type descriptor5.73366747716219
RDKit2DSlogP_VSA10MOE logP VSA Descriptor 10MOE-type descriptor5.94833928098649
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor15.1813421375493
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor6.32732007476454
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.561051972448346
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.900998341830593
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor0.570000713928753
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-2.07272727272726
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor1.56944444444444
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-1.27729851297371
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.57142857142857
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor5.94833928098649
RDKit2DSMR_VSA3MOE MR VSA Descriptor 3MOE-type descriptor15.1813421375493
RDKit2DSMR_VSA6MOE MR VSA Descriptor 6MOE-type descriptor5.73366747716219
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor6.32732007476454
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor6.23183952095808
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor4.40577739393582
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor2.89384685011735
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor2.38962876589871
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor1.64384685011735
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor1.1299361269509
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor0.288675134594813
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor12.2859026101625
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor10.6485535123093
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor12.242070300224
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor26.4979228983308
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor8.51443634710287
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor21.9260148731611
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor12.2350791708852
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor17.6437400595011
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor36.1985165060971
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor12.6599372584614
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor11.2422045719504
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor12.6220707761765
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor25.6668981849147
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor9.04311129993341
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor21.232075612884
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor12.6160315518376
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor0.408248290463863
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor0.433012701892219
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor12.9883028970903
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor25.2916186519116
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor9.69567944454122
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor8.60630745735072
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor9.66651884122542
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor19.5265174413937
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor7.00300812997846
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor16.2807743022844
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor9.66186843073113
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor10.2196078431373
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor9.27195884958096e-08
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor2.94062334325019
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor6.03308608434952
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor2.1099895430769
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.87370076199173
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor2.10367846269608
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor4.27781636415246
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor1.50718521665557
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor3.538679268814
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor2.10267192530627
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor8.82187002975057
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor18.0992582530486
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor6.42347729130544
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor5.7712686762803
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor6.40603550707635
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor12.2125978128018
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor4.78312972404078
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor10.3243581800937
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor6.4032538711569
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.69478789715311
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.78287280276123
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor3.65651161700426
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.40050164670819
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor3.95680068356844
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.4444806225255
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.79540388751183
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.92871429342558
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor2.64180073085127
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.45458609080331
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor3.22264209024893
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.47379231379419
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.20442776133919
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.36415226210203
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.98451680521363
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.75898257941926
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor2.30682599364671
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.76990979589323
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.9304190814687
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.06619706150322
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.72982496936424
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.49837067526452
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor2.15670757822601
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.52428494218792
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.997418777835882
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.22814184994604
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.367368299124593
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.46387046416248
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.809477106425589
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.393090012252655
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.0839230705186911
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.545454545454546
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.467795559117051
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.654961916831858
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.0816117771763186
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.0157154780195745
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.279794809999493
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.0419284731447742
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.268760372312349
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.080388867431951
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.747119758883827
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.770381084719523
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.245245892141863
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.791674908756956
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.25738998559724
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.17801831217691
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.38938773325608
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.5651087114927
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.08918618763447
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.53564210615085
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.07976174708428
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.980745508404215
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.24540993768844
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.423974862716
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor0.943270727793388
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.39171622872507
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.268760372312349
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.080388867431951
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor0.747119758883827
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.770381084719523
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor0.245245892141863
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.791674908756956
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.467795559117051
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.654961916831858
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor0.0816117771763186
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.0157154780195745
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.279794809999493
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.0419284731447742
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.0839230705186911
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.545454545454546
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.997418777835882
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.22814184994604
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.367368299124593
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.46387046416248
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.809477106425589
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.393090012252655
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.9304190814687
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.06619706150322
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor1.72982496936424
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.49837067526452
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor2.15670757822601
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.52428494218792
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.20442776133919
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.36415226210203
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor1.98451680521363
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.75898257941926
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor2.30682599364671
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.76990979589323
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor7.78862606562503
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor2.56494935746154
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor3.71357206670431
PaDEL2DSRW5Self-returning walk count of order 5WalkCount descriptor2.39789527279837
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor5.01727983681492
PaDEL2DSRW7Self-returning walk count of order 7WalkCount descriptor4.44265125649032
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor6.38519439899773
PaDEL2DSRW9Self-returning walk count of order 9WalkCount descriptor6.22455842927536
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor10.4282592862345
PaDEL2DSsNH2Sum of atom-type E-State: -NH2Electrotopological State Atom Type descriptor5.04861111111111
PaDEL2DSssNHSum of atom-type E-State: -NH-Electrotopological State Atom Type descriptor2.41666666666667
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor16.1666666666667
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor6.11550987176878
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor1.71296296296296
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor10.5529001147688
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor215.042602099388
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor145.02671672856
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor1.74073034283189
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.520668139975714
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor6.03043454190686
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.21872468447219
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor287.301668694189
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor18.2973275784958
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor389.000045574563
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor214.439255245277
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor2.66316833891822
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.802512224472338
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor10.6416548357282
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.13830163449348
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor416.673948142924
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor25.6726668173356
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor578.990964303484
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor148.221938057006
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor2.97215140878114
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor0.891536084039606
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor12.8571551353503
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.08735146503364
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor406.533669084364
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor28.9161986276523
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor704.783695847209
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor35.8762641207462
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor2.85798518829278
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor0.733581069399063
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor8.60467396278308
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.87693788474469
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor293.561354235818
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor33.8842365615677
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor932.622912856169
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor5.12446787505191
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor2.24238290868706
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor0.516449269342596
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor5.04344989592379
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor5.04344989592379
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor156.769307615097
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor3.45405960371003
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor514.566827618922
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor3.61732551679751
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor15.2192809488736
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor28.4643934467102
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor31.2192809488736
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor31.2192809488736
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor31.2192809488736
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor31.2192809488736
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor2.2518258357157
PaDEL2DtopoDiameterTopological diameterTopological descriptor3
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor62.77
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor2
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor0.5
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.99251181531748
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor35
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor4.24849524204936
RDKit2DTPSATopological polar surface areaMolecular property descriptor67.59
Pybel2DTPSATopological polar surface areaMolecular property descriptor67.59
PaDEL2DTPSATopological polar surface areaMolecular property descriptor108.826733015759
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor3.50193046954197
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor8.24564690087386
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor3.5878997001
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.7000157269158
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor68.2784457809463
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 descriptor58.6060926828002
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor3.58496250072116
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor0.0645497224367903
PaDEL2DVCH.5Valence chain, order 5ChiChain descriptor0.0288675134594813
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor0.0166666666666667
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor5.82211661879497
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.053128175458598
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0648335715461715
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.107397310595074
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.120597655257168
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.107747377387771
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.0115356148003955
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.0746408134826576
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.0379403813309249
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.107803226469143
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.00885469590976633
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0108055952576952
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.0178995517658457
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.0200996092095279
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.0179578962312951
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.00192260246673258
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.0124401355804429
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.00632339688848748
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.0179672044115238
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-1.76102872811136
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-1.64155903821869
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-1.33873208294107
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-1.26917726231406
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-1.3367795340499
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-2.67738965405172
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-1.55704069425181
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-1.96304355817896
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-1.3364686144888
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor6.218095005559
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor3.27228593012443
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor4.71354056673305
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor3.04912772937917
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor1.50228650958909
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor0.870712753506052
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor0.433654820398289
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor0.214938700255736
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor0.0333333333333333
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor0.0661353130844778
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor0.05
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor43.8307824903883
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor30.9761846396742
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor22.856898468844
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor21.9721629591519
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor22.8317031559929
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor40.1054832756936
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor17.9791931089675
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor35.184820475489
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor22.8276934881732
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor7.30513041506472
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor5.1626974399457
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor3.80948307814067
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor3.66202715985865
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor3.80528385933216
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor6.6842472126156
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.99653218482792
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor5.86413674591484
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor3.8046155813622
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor2.26820182027244
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor2.05993120308581
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.87755178447997
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.85386579927587
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor1.87689003565398
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor2.21490783900401
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor1.73352909053603
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor2.13636885186184
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.87678465534347
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor5.91258897195505
RDKit2DVSA_EState2VSA EState Descriptor 2MOE-type descriptor3.52777777777778
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor5.87731481481482
RDKit2DVSA_EState4VSA EState Descriptor 4MOE-type descriptor5.04861111111111
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor0.356481481481482
RDKit2DVSA_EState7VSA EState Descriptor 7MOE-type descriptor1.35648148148148
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor6.11771084305633
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor4.1191031461829
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor150.170168886747
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-123.549736497908
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-30.2440039133461
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor26
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor2
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor238.449362554038
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor196.179814739793
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor32.2137919329345
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor11.5754981682456
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.9292496947076
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor11.1430853982509
PaDEL2DWTPT.5Sum of path lengths starting from nitrogensPaDEL Weighted Path descriptor11.1430853982509
PaDEL2DXLogPXLogPXLogP descriptor-0.39
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor26
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor22.4933070422879
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor15.1831742237878
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor14.8808692364819
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor14.8808692364819
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor14.8808692364819
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor14.8808692364819
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DISCLAIMER

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