Secondary metabolite: 3-O-acetylganoderic acid K



3-O-acetylganoderic acid K
Summary
Molecular formula: C32H46O8
SMILES: O=C(C[C@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)CC(=O)C1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C)C)O)C)CC(C(=O)O)C
InChI: InChI=1S/C32H46O8/c1-16(11-19(34)12-17(2)28(38)39)20-13-24(37)32(8)27-21(35)14-23-29(4,5)25(40-18(3)33)9-10-30(23,6)26(27)22(36)15-31(20,32)7/h16-17,20,23-25,37H,9-15H2,1-8H3,(H,38,39)/t16-,17?,20-,23+,24+,25+,30+,31-,32+/m1/s1
InChIKey: POQMIGQCVPIYKY-QDUVPPPZSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules
Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names:
3-o-acetyl ganoderic acid k, 3-o-acetylganoderic acid k
Chemical structure download



3-O-acetylganoderic acid K
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 558.71
Log P RDKit 4.7
Topological polar surface area (Å2) RDKit 135.04
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 32
Number of heavy atoms RDKit 40
Number of heteroatoms RDKit 8
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 9
Stereochemical complexity RDKit 0.28
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 7
Number of sp3 hybridized carbon atoms RDKit 25
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.78
Shape complexity RDKit 0.78
Number of rotatable bonds SwissADME 8
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 4
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4



3-O-acetylganoderic acid K
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer’s 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Number of Leadlikeness violations SwissADME 2
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.43



3-O-acetylganoderic acid K
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.56
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -7.26
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME Yes



3-O-acetylganoderic acid K
Descriptors
Tool Type Descriptor Description Descriptor class Result
PaDEL2D nAcidNumber of acidic groups. The list of acidic groups is defined by these SMARTS "$([O;H1]-[C,S,P]=O)", "$([*;-;!$(*~[*;+])])", "$([NH](S(=O)=O)C(F)(F)F)", and "$(n1nnnc1)" originally presented in JOELibAcidic Group Count descriptor1
PaDEL2D ALogPGhose-Crippen LogKowALOGP descriptor0.5661
PaDEL2D ALogp2Square of ALogPALOGP descriptor0.3205
PaDEL2D AMRMolar refractivityALOGP descriptor145.8723
PaDEL2D apolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor93.4085
PaDEL2D naAromAtomNumber of aromatic atomsAromatic Atoms Count descriptor0
PaDEL2D nAromBondNumber of aromatic bondsAromatic Bonds Count descriptor0
PaDEL2D nAtomNumber of atomsAtom Count descriptor86
PaDEL2D nHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor40
PaDEL2D nHNumber of hydrogen atomsAtom Count descriptor46
PaDEL2D nBNumber of boron atomsAtom Count descriptor0
PaDEL2D nCNumber of carbon atomsAtom Count descriptor32
PaDEL2D nNNumber of nitrogen atomsAtom Count descriptor0
PaDEL2D nONumber of oxygen atomsAtom Count descriptor8
PaDEL2D nSNumber of sulphur atomsAtom Count descriptor0
PaDEL2D nPNumber of phosphorus atomsAtom Count descriptor0
PaDEL2D nFNumber of fluorine atomsAtom Count descriptor0.0
PaDEL2D nClNumber of chlorine atomsAtom Count descriptor0.0
PaDEL2D nBrNumber of bromine atomsAtom Count descriptor0.0
PaDEL2D nINumber of iodine atomsAtom Count descriptor0.0
PaDEL2D nXNumber of halogen atoms (F, Cl, Br, I, At, Uus)Atom Count descriptor0.0
PaDEL2D ATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor6710.9348
PaDEL2D ATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor7199.4219
PaDEL2D ATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor12048.0066
PaDEL2D ATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor15638.1137
PaDEL2D ATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor17413.3638
PaDEL2D ATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor17411.3994
PaDEL2D ATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor13921.6805
PaDEL2D ATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor12191.84
PaDEL2D ATS8mBroto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor11329.3028
PaDEL2D ATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor16713.5193
PaDEL2D ATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor22336.5786
PaDEL2D ATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor37123.6107
PaDEL2D ATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor52117.0082
PaDEL2D ATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor60890.1384
PaDEL2D ATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor59725.0696
PaDEL2D ATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor51567.1794
PaDEL2D ATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor44534.0745
PaDEL2D ATS8vBroto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor40409.2896
PaDEL2D ATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor657.1596
PaDEL2D ATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor678.8006
PaDEL2D ATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor1307.3551
PaDEL2D ATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor2001.356
PaDEL2D ATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor2797.228
PaDEL2D ATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor3156.2842
PaDEL2D ATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor2986.8887
PaDEL2D ATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor2495.0827
PaDEL2D ATS8eBroto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor2254.2999
PaDEL2D ATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor114.8426
PaDEL2D ATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor156.9421
PaDEL2D ATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor266.2273
PaDEL2D ATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor381.644
PaDEL2D ATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor464.1067
PaDEL2D ATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor463.6067
PaDEL2D ATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor406.0945
PaDEL2D ATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor352.8599
PaDEL2D ATS8pBroto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor318.6802
PaDEL2D ATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor14047.2417
PaDEL2D ATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor12798.8587
PaDEL2D ATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor26312.7929
PaDEL2D ATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor39948.2564
PaDEL2D ATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor58691.6543
PaDEL2D ATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor67755.4628
PaDEL2D ATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor64794.4165
PaDEL2D ATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor54554.912
PaDEL2D ATS8iBroto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor49345.3671
PaDEL2D ATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor459.3611
PaDEL2D ATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor251.3958
PaDEL2D ATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor464.6736
PaDEL2D ATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor709.1181
PaDEL2D ATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor959.7014
PaDEL2D ATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1265.9931
PaDEL2D ATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1139.0069
PaDEL2D ATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor903.7361
PaDEL2D ATS8sBroto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor834.4861
PaDEL2D AATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor78.0341
PaDEL2D AATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor80.8924
PaDEL2D AATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor69.2414
PaDEL2D AATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor59.4605
PaDEL2D AATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor46.6846
PaDEL2D AATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor41.4557
PaDEL2D AATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor35.3342
PaDEL2D AATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor36.5025
PaDEL2D AATS8mAverage Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor37.5142
PaDEL2D AATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor194.3432
PaDEL2D AATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor250.9728
PaDEL2D AATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor213.3541
PaDEL2D AATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor198.1635
PaDEL2D AATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor163.2443
PaDEL2D AATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor142.2025
PaDEL2D AATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor130.8812
PaDEL2D AATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor133.3356
PaDEL2D AATS8vAverage Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor133.8056
PaDEL2D AATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.6414
PaDEL2D AATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.627
PaDEL2D AATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.5135
PaDEL2D AATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.6097
PaDEL2D AATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.4993
PaDEL2D AATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.515
PaDEL2D AATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.5809
PaDEL2D AATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.4703
PaDEL2D AATS8eAverage Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.4646
PaDEL2D AATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.3354
PaDEL2D AATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.7634
PaDEL2D AATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.53
PaDEL2D AATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.4511
PaDEL2D AATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.2443
PaDEL2D AATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.1038
PaDEL2D AATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.0307
PaDEL2D AATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.0565
PaDEL2D AATS8pAverage Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor1.0552
PaDEL2D AATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor163.34
PaDEL2D AATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor143.8074
PaDEL2D AATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor151.2229
PaDEL2D AATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor151.8945
PaDEL2D AATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor157.3503
PaDEL2D AATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor161.3225
PaDEL2D AATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor164.4528
PaDEL2D AATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor163.3381
PaDEL2D AATS8iAverage Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor163.3953
PaDEL2D AATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor5.3414
PaDEL2D AATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor2.8247
PaDEL2D AATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor2.6705
PaDEL2D AATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor2.6963
PaDEL2D AATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor2.5729
PaDEL2D AATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor3.0143
PaDEL2D AATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor2.8909
PaDEL2D AATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor2.7058
PaDEL2D AATS8sAverage Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor2.7632
PaDEL2D ATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor1.1464
PaDEL2D ATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.6316
PaDEL2D ATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.2439
PaDEL2D ATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.0913
PaDEL2D ATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.4018
PaDEL2D ATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.5212
PaDEL2D ATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.1611
PaDEL2D ATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.0028
PaDEL2D ATSC8cCentered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.153
PaDEL2D ATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor3081.1779
PaDEL2D ATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor69.4379
PaDEL2D ATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor1297.5516
PaDEL2D ATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-1169.15
PaDEL2D ATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-1032.1044
PaDEL2D ATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-223.4387
PaDEL2D ATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-1421.2165
PaDEL2D ATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-169.1401
PaDEL2D ATSC8mCentered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor265.2763
PaDEL2D ATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor4312.9652
PaDEL2D ATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor245.6149
PaDEL2D ATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor1768.1034
PaDEL2D ATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-1130.9437
PaDEL2D ATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-1659.7793
PaDEL2D ATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-1573.6026
PaDEL2D ATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-685.4056
PaDEL2D ATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-220.1047
PaDEL2D ATSC8vCentered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor127.7211
PaDEL2D ATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.6863
PaDEL2D ATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.2854
PaDEL2D ATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.1104
PaDEL2D ATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-2.3818
PaDEL2D ATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.9612
PaDEL2D ATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.7017
PaDEL2D ATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-3.6998
PaDEL2D ATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.2927
PaDEL2D ATSC8eCentered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.3803
PaDEL2D ATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor19.5472
PaDEL2D ATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.2773
PaDEL2D ATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor7.0548
PaDEL2D ATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-3.0779
PaDEL2D ATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-7.7965
PaDEL2D ATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-9.6883
PaDEL2D ATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.0863
PaDEL2D ATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.8509
PaDEL2D ATSC8pCentered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-0.4247
PaDEL2D ATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor110.1225
PaDEL2D ATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor7.1105
PaDEL2D ATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor37.7231
PaDEL2D ATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-14.2623
PaDEL2D ATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-43.8809
PaDEL2D ATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-56.4823
PaDEL2D ATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor11.593
PaDEL2D ATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-4.5128
PaDEL2D ATSC8iCentered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-3.9138
PaDEL2D ATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor205.8094
PaDEL2D ATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-9.9092
PaDEL2D ATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor49.3195
PaDEL2D ATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-51.5337
PaDEL2D ATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-35.255
PaDEL2D ATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor48.0226
PaDEL2D ATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-116.2695
PaDEL2D ATSC7sCentered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor-19.0441
PaDEL2D ATSC8sCentered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor22.5491
PaDEL2D AATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.0133
PaDEL2D AATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.0071
PaDEL2D AATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.0014
PaDEL2D AATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.0003
PaDEL2D AATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.0011
PaDEL2D AATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.0012
PaDEL2D AATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.0004
PaDEL2D AATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.0
PaDEL2D AATSC8cAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.0005
PaDEL2D AATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor35.8276
PaDEL2D AATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.7802
PaDEL2D AATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor7.4572
PaDEL2D AATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-4.4454
PaDEL2D AATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-2.767
PaDEL2D AATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.532
PaDEL2D AATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-3.6071
PaDEL2D AATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-0.5064
PaDEL2D AATSC8mAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor0.8784
PaDEL2D AATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor50.1508
PaDEL2D AATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor2.7597
PaDEL2D AATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor10.1615
PaDEL2D AATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-4.3002
PaDEL2D AATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-4.4498
PaDEL2D AATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-3.7467
PaDEL2D AATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-1.7396
PaDEL2D AATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-0.659
PaDEL2D AATSC8vAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor0.4229
PaDEL2D AATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0894
PaDEL2D AATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0032
PaDEL2D AATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0121
PaDEL2D AATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0091
PaDEL2D AATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0053
PaDEL2D AATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0041
PaDEL2D AATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0094
PaDEL2D AATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0009
PaDEL2D AATSC8eAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0013
PaDEL2D AATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.2273
PaDEL2D AATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.0144
PaDEL2D AATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.0405
PaDEL2D AATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.0117
PaDEL2D AATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.0209
PaDEL2D AATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.0231
PaDEL2D AATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.0028
PaDEL2D AATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.0025
PaDEL2D AATSC8pAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-0.0014
PaDEL2D AATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.2805
PaDEL2D AATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.0799
PaDEL2D AATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.2168
PaDEL2D AATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.0542
PaDEL2D AATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.1176
PaDEL2D AATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.1345
PaDEL2D AATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.0294
PaDEL2D AATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-0.0135
PaDEL2D AATSC8iAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.013
PaDEL2D AATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor2.3931
PaDEL2D AATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.1113
PaDEL2D AATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.2834
PaDEL2D AATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.1959
PaDEL2D AATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.0945
PaDEL2D AATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.1143
PaDEL2D AATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-0.2951
PaDEL2D AATSC7sAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor-0.057
PaDEL2D AATSC8sAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.0747
PaDEL2D MATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.5324
PaDEL2D MATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.1051
PaDEL2D MATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.026
PaDEL2D MATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.0808
PaDEL2D MATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.0931
PaDEL2D MATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.0307
PaDEL2D MATS7cMoran autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.0006
PaDEL2D MATS8cMoran autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.038
PaDEL2D MATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.0218
PaDEL2D MATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.2081
PaDEL2D MATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.1241
PaDEL2D MATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.0772
PaDEL2D MATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.0148
PaDEL2D MATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor-0.1007
PaDEL2D MATS7mMoran autocorrelation - lag 7 / weighted by massAuto correlation descriptor-0.0141
PaDEL2D MATS8mMoran autocorrelation - lag 8 / weighted by massAuto correlation descriptor0.0245
PaDEL2D MATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.055
PaDEL2D MATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.2026
PaDEL2D MATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.0857
PaDEL2D MATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.0887
PaDEL2D MATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.0747
PaDEL2D MATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-0.0347
PaDEL2D MATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-0.0131
PaDEL2D MATS8vMoran autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor0.0084
PaDEL2D MATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0359
PaDEL2D MATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.1357
PaDEL2D MATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.1013
PaDEL2D MATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0588
PaDEL2D MATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0453
PaDEL2D MATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.1051
PaDEL2D MATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0098
PaDEL2D MATS8eMoran autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0141
PaDEL2D MATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.0631
PaDEL2D MATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.1784
PaDEL2D MATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.0515
PaDEL2D MATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.092
PaDEL2D MATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.1015
PaDEL2D MATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.0121
PaDEL2D MATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.0112
PaDEL2D MATS8pMoran autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-0.0062
PaDEL2D MATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.0624
PaDEL2D MATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.1693
PaDEL2D MATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.0424
PaDEL2D MATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.0919
PaDEL2D MATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.105
PaDEL2D MATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.023
PaDEL2D MATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-0.0106
PaDEL2D MATS8iMoran autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.0101
PaDEL2D MATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.0465
PaDEL2D MATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.1184
PaDEL2D MATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.0819
PaDEL2D MATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.0395
PaDEL2D MATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.0478
PaDEL2D MATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-0.1233
PaDEL2D MATS7sMoran autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor-0.0238
PaDEL2D MATS8sMoran autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.0312
PaDEL2D GATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.3763
PaDEL2D GATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.6006
PaDEL2D GATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.8686
PaDEL2D GATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.8977
PaDEL2D GATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.8403
PaDEL2D GATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor1.0206
PaDEL2D GATS7cGeary autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.8863
PaDEL2D GATS8cGeary autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.8902
PaDEL2D GATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.9174
PaDEL2D GATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.7251
PaDEL2D GATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor1.0905
PaDEL2D GATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor1.0333
PaDEL2D GATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.989
PaDEL2D GATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor1.108
PaDEL2D GATS7mGeary autocorrelation - lag 7 / weighted by massAuto correlation descriptor0.9844
PaDEL2D GATS8mGeary autocorrelation - lag 8 / weighted by massAuto correlation descriptor0.9442
PaDEL2D GATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.1495
PaDEL2D GATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.9292
PaDEL2D GATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.1893
PaDEL2D GATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.1377
PaDEL2D GATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1.0743
PaDEL2D GATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.9893
PaDEL2D GATS7vGeary autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor0.9948
PaDEL2D GATS8vGeary autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor0.9736
PaDEL2D GATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.666
PaDEL2D GATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.4912
PaDEL2D GATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.9268
PaDEL2D GATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.8559
PaDEL2D GATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.866
PaDEL2D GATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.2113
PaDEL2D GATS7eGeary autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.9098
PaDEL2D GATS8eGeary autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.8758
PaDEL2D GATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.2483
PaDEL2D GATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.0126
PaDEL2D GATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.2156
PaDEL2D GATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.1642
PaDEL2D GATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.102
PaDEL2D GATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.9318
PaDEL2D GATS7pGeary autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.9814
PaDEL2D GATS8pGeary autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.976
PaDEL2D GATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.26
PaDEL2D GATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.0214
PaDEL2D GATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.2142
PaDEL2D GATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor1.1623
PaDEL2D GATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor1.1029
PaDEL2D GATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.923
PaDEL2D GATS7iGeary autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.9748
PaDEL2D GATS8iGeary autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor0.9733
PaDEL2D GATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.6351
PaDEL2D GATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.4485
PaDEL2D GATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.8607
PaDEL2D GATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.775
PaDEL2D GATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.9256
PaDEL2D GATS6sGeary autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1.314
PaDEL2D GATS7sGeary autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.9835
PaDEL2D GATS8sGeary autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.863
PaDEL2D SpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor498.8689
PaDEL2D SpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor249.8532
PaDEL2D SpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor371.073
PaDEL2D SpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor500.4689
PaDEL2D SpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor12.5117
PaDEL2D EE_DzZEstrada-like index from Barysz matrix / weighted by atomic number (ln(1+x))Barysz Matrix descriptor249.8532
PaDEL2D SM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor2.0
PaDEL2D VE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.3199
PaDEL2D VE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.008
PaDEL2D VE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-4.5595
PaDEL2D VR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1422.1513
PaDEL2D VR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor35.5538
PaDEL2D VR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor29.0397
PaDEL2D SpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor498.911
PaDEL2D SpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor249.8713
PaDEL2D SpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor371.0928
PaDEL2D SpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor500.5063
PaDEL2D SpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor12.5127
PaDEL2D EE_DzmEstrada-like index from Barysz matrix / weighted by mass (ln(1+x))Barysz Matrix descriptor249.8713
PaDEL2D SM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor1.9941
PaDEL2D VE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.3197
PaDEL2D VE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.008
PaDEL2D VE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-4.5609
PaDEL2D VR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor1432.6826
PaDEL2D VR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor35.8171
PaDEL2D VR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor29.0692
PaDEL2D SpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor536.9114
PaDEL2D SpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor266.2857
PaDEL2D SpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor389.0838
PaDEL2D SpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor534.5174
PaDEL2D SpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor13.3629
PaDEL2D EE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumes (ln(1+x))Barysz Matrix descriptor266.2857
PaDEL2D SM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-3.192
PaDEL2D VE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.215
PaDEL2D VE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.0054
PaDEL2D VE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-6.1494
PaDEL2D VR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor2766.6441
PaDEL2D VR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor69.1661
PaDEL2D VR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor31.7016
PaDEL2D SpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor498.9552
PaDEL2D SpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor249.8903
PaDEL2D SpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor371.1135
PaDEL2D SpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor500.5456
PaDEL2D SpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor12.5136
PaDEL2D EE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativities (ln(1+x))Barysz Matrix descriptor249.8903
PaDEL2D SM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.988
PaDEL2D VE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.3196
PaDEL2D VE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.008
PaDEL2D VE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-4.5624
PaDEL2D VR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1444.257
PaDEL2D VR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor36.1064
PaDEL2D VR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor29.1014
PaDEL2D SpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor578.4838
PaDEL2D SpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor284.3405
PaDEL2D SpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor409.2093
PaDEL2D SpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor572.096
PaDEL2D SpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor14.3024
PaDEL2D EE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilities (ln(1+x))Barysz Matrix descriptor284.3405
PaDEL2D SM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-8.6584
PaDEL2D VE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.089
PaDEL2D VE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.0022
PaDEL2D VE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-9.6762
PaDEL2D VR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor790.2937
PaDEL2D VR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor19.7573
PaDEL2D VR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor26.6896
PaDEL2D SpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor503.2871
PaDEL2D SpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor251.7566
PaDEL2D SpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor373.1468
PaDEL2D SpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor504.3952
PaDEL2D SpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor12.6099
PaDEL2D EE_DziEstrada-like index from Barysz matrix / weighted by first ionization potential (ln(1+x))Barysz Matrix descriptor251.7566
PaDEL2D SM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.3851
PaDEL2D VE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.308
PaDEL2D VE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.0077
PaDEL2D VE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-4.7105
PaDEL2D VR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1231.3945
PaDEL2D VR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor30.7849
PaDEL2D VR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor28.4636
PaDEL2D SpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor600.1692
PaDEL2D SpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor299.0149
PaDEL2D SpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor451.7864
PaDEL2D SpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor602.8807
PaDEL2D SpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor15.072
PaDEL2D EE_DzsEstrada-like index from Barysz matrix / weighted by I-state (ln(1+x))Barysz Matrix descriptor299.0149
PaDEL2D SM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor4.9828
PaDEL2D VE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.3352
PaDEL2D VE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.0084
PaDEL2D VE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-4.3725
PaDEL2D VR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor653.1317
PaDEL2D VR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor16.3283
PaDEL2D VR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor25.9271
PaDEL2D nBaseNumber of basic groups. The list of basic groups is defined by this SMARTS "[$([NH2]-[CX4])]", "[$([NH](-[CX4])-[CX4])]", "[$(N(-[CX4])(-[CX4])-[CX4])]", "[$([*;+;!$(*~[*;-])])]", "[$(N=C-N)]", and "[$(N-C=N)]" originally presented in JOELibBasic Group Count descriptor0
PaDEL2D BCUTw_1lnhigh lowest atom weighted BCUTS BCUT descriptor11.89
PaDEL2D BCUTw_1hnlow highest atom weighted BCUTS BCUT descriptor16.002
PaDEL2D BCUTc_1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.392
PaDEL2D BCUTc_1hnlow highest partial charge weighted BCUTS BCUT descriptor0.2623
PaDEL2D BCUTp_1lnhigh lowest polarizability weighted BCUTS BCUT descriptor4.1076
PaDEL2D BCUTp_1hnlow highest polarizability weighted BCUTS BCUT descriptor14.0425
PaDEL2D nBondsNumber of bonds (excluding bonds with hydrogen)PaDEL Bond Count descriptor43.0
PaDEL2D nBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor89.0
PaDEL2D nBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor83.0
PaDEL2D nBondsS2Total number of single bonds (including bonds to hydrogens, excluding aromatic bonds)PaDEL Bond Count descriptor83.0
PaDEL2D nBondsS3Total number of single bonds (excluding bonds to hydrogens and aromatic bonds)PaDEL Bond Count descriptor37.0
PaDEL2D nBondsDNumber of double bondsPaDEL Bond Count descriptor6.0
PaDEL2D nBondsD2Total number of double bonds (excluding bonds to aromatic bonds)PaDEL Bond Count descriptor6.0
PaDEL2D nBondsTNumber of triple bondsPaDEL Bond Count descriptor0.0
PaDEL2D nBondsQNumber of quadruple bondsPaDEL Bond Count descriptor0.0
PaDEL2D nBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor6.0
PaDEL2D bpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor56.9935
PaDEL2D SpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor4.025
PaDEL2D SpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.7917
PaDEL2D SpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor3.6482
PaDEL2D SpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor3.5197
PaDEL2D SpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor3.378
PaDEL2D SpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor3.3018
PaDEL2D SpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor3.2739
PaDEL2D SpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor3.1104
PaDEL2D SpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor2.1113
PaDEL2D SpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.9558
PaDEL2D SpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.8683
PaDEL2D SpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.7794
PaDEL2D SpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.6378
PaDEL2D SpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor1.5881
PaDEL2D SpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor1.5726
PaDEL2D SpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor1.5213
PaDEL2D SpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor4.0113
PaDEL2D SpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.7876
PaDEL2D SpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.5968
PaDEL2D SpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.4581
PaDEL2D SpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.29
PaDEL2D SpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.2258
PaDEL2D SpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.1761
PaDEL2D SpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.1038
PaDEL2D SpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.1007
PaDEL2D SpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.9274
PaDEL2D SpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.8551
PaDEL2D SpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.7575
PaDEL2D SpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.6182
PaDEL2D SpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.5592
PaDEL2D SpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.5357
PaDEL2D SpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.4925
PaDEL2D SpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor4.0677
PaDEL2D SpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.8705
PaDEL2D SpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.7243
PaDEL2D SpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.5901
PaDEL2D SpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.4632
PaDEL2D SpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.3868
PaDEL2D SpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.3537
PaDEL2D SpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.2652
PaDEL2D SpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.0179
PaDEL2D SpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.8019
PaDEL2D SpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.7078
PaDEL2D SpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.5871
PaDEL2D SpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.4162
PaDEL2D SpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.3488
PaDEL2D SpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.3134
PaDEL2D SpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.2694
PaDEL2D SpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor4.0115
PaDEL2D SpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.7944
PaDEL2D SpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.5927
PaDEL2D SpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.4538
PaDEL2D SpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.2849
PaDEL2D SpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.2192
PaDEL2D SpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.1561
PaDEL2D SpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.1116
PaDEL2D SpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.0949
PaDEL2D SpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.9122
PaDEL2D SpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.85
PaDEL2D SpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.747
PaDEL2D SpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.6278
PaDEL2D SpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.5442
PaDEL2D SpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.5103
PaDEL2D SpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.4787
PaDEL2D SpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor4.0824
PaDEL2D SpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.9
PaDEL2D SpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.7456
PaDEL2D SpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.6086
PaDEL2D SpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.4854
PaDEL2D SpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.4167
PaDEL2D SpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.3768
PaDEL2D SpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.3201
PaDEL2D SpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.0034
PaDEL2D SpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.7723
PaDEL2D SpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.68
PaDEL2D SpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.5541
PaDEL2D SpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.3863
PaDEL2D SpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.3106
PaDEL2D SpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.2669
PaDEL2D SpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.2319
PaDEL2D SpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor5.151
PaDEL2D SpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor5.0755
PaDEL2D SpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor5.0682
PaDEL2D SpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor5.0478
PaDEL2D SpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor5.0321
PaDEL2D SpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor4.4192
PaDEL2D SpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor4.1241
PaDEL2D SpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor3.8128
PaDEL2D SpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor2.0832
PaDEL2D SpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.9089
PaDEL2D SpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.759
PaDEL2D SpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor1.6202
PaDEL2D SpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor1.4483
PaDEL2D SpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor1.3907
PaDEL2D SpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor1.3625
PaDEL2D SpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor1.1431
PaDEL2D C1SP1Triply bound carbon bound to one other carbon PaDEL Carbon Types descriptor0
PaDEL2D C2SP1Triply bound carbon bound to two other carbons PaDEL Carbon Types descriptor0
PaDEL2D C1SP2Doubly bound carbon bound to one other carbon PaDEL Carbon Types descriptor2
PaDEL2D C2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types descriptor3
PaDEL2D C3SP2Doubly bound carbon bound to three other carbons PaDEL Carbon Types descriptor2
PaDEL2D C1SP3Singly bound carbon bound to one other carbon PaDEL Carbon Types descriptor8
PaDEL2D C2SP3Singly bound carbon bound to two other carbons PaDEL Carbon Types descriptor9
PaDEL2D C3SP3Singly bound carbon bound to three other carbons PaDEL Carbon Types descriptor4
PaDEL2D C4SP3Singly bound carbon bound to four other carbons PaDEL Carbon Types descriptor4
PaDEL2D SCH_3Simple chain, order 3ChiChain descriptor0.0
PaDEL2D SCH_4Simple chain, order 4ChiChain descriptor0.0
PaDEL2D SCH_5Simple chain, order 5ChiChain descriptor0.0589
PaDEL2D SCH_6Simple chain, order 6ChiChain descriptor0.4015
PaDEL2D SCH_7Simple chain, order 7ChiChain descriptor1.2494
PaDEL2D VCH_3Valence chain, order 3ChiChain descriptor0.0
PaDEL2D VCH_4Valence chain, order 4ChiChain descriptor0.0
PaDEL2D VCH_5Valence chain, order 5ChiChain descriptor0.0589
PaDEL2D VCH_6Valence chain, order 6ChiChain descriptor0.3386
PaDEL2D VCH_7Valence chain, order 7ChiChain descriptor0.9246
PaDEL2D SC_3Simple cluster, order 3ChiCluster descriptor5.5033
PaDEL2D SC_4Simple cluster, order 4ChiCluster descriptor0.4699
PaDEL2D SC_5Simple cluster, order 5ChiCluster descriptor2.5734
PaDEL2D SC_6Simple cluster, order 6ChiCluster descriptor0.6445
PaDEL2D VC_3Valence cluster, order 3ChiCluster descriptor3.9929
PaDEL2D VC_4Valence cluster, order 4ChiCluster descriptor0.443
PaDEL2D VC_5Valence cluster, order 5ChiCluster descriptor1.7983
PaDEL2D VC_6Valence cluster, order 6ChiCluster descriptor0.5127
PaDEL2D SPC_4Simple path cluster, order 4ChiPathCluster descriptor12.9716
PaDEL2D SPC_5Simple path cluster, order 5ChiPathCluster descriptor22.6179
PaDEL2D SPC_6Simple path cluster, order 6ChiPathCluster descriptor37.5391
PaDEL2D VPC_4Valence path cluster, order 4ChiPathCluster descriptor9.304
PaDEL2D VPC_5Valence path cluster, order 5ChiPathCluster descriptor15.4423
PaDEL2D VPC_6Valence path cluster, order 6ChiPathCluster descriptor22.2808
PaDEL2D SP_0Simple path, order 0PaDEL ChiPath descriptor30.1624
PaDEL2D SP_1Simple path, order 1PaDEL ChiPath descriptor18.317
PaDEL2D SP_2Simple path, order 2PaDEL ChiPath descriptor19.4094
PaDEL2D SP_3Simple path, order 3PaDEL ChiPath descriptor16.0076
PaDEL2D SP_4Simple path, order 4PaDEL ChiPath descriptor13.7658
PaDEL2D SP_5Simple path, order 5PaDEL ChiPath descriptor11.4664
PaDEL2D SP_6Simple path, order 6PaDEL ChiPath descriptor7.9494
PaDEL2D SP_7Simple path, order 7PaDEL ChiPath descriptor6.0288
PaDEL2D ASP_0Average simple path, order 0PaDEL ChiPath descriptor0.7541
PaDEL2D ASP_1Average simple path, order 1PaDEL ChiPath descriptor0.426
PaDEL2D ASP_2Average simple path, order 2PaDEL ChiPath descriptor0.2734
PaDEL2D ASP_3Average simple path, order 3PaDEL ChiPath descriptor0.1569
PaDEL2D ASP_4Average simple path, order 4PaDEL ChiPath descriptor0.0936
PaDEL2D ASP_5Average simple path, order 5PaDEL ChiPath descriptor0.057
PaDEL2D ASP_6Average simple path, order 6PaDEL ChiPath descriptor0.0323
PaDEL2D ASP_7Average simple path, order 7PaDEL ChiPath descriptor0.0191
PaDEL2D VP_0Valence path, order 0PaDEL ChiPath descriptor25.2578
PaDEL2D VP_1Valence path, order 1PaDEL ChiPath descriptor14.7331
PaDEL2D VP_2Valence path, order 2PaDEL ChiPath descriptor14.5467
PaDEL2D VP_3Valence path, order 3PaDEL ChiPath descriptor11.8869
PaDEL2D VP_4Valence path, order 4PaDEL ChiPath descriptor9.5056
PaDEL2D VP_5Valence path, order 5PaDEL ChiPath descriptor6.9498
PaDEL2D VP_6Valence path, order 6PaDEL ChiPath descriptor4.9639
PaDEL2D VP_7Valence path, order 7PaDEL ChiPath descriptor3.4474
PaDEL2D AVP_0Average valence path, order 0PaDEL ChiPath descriptor0.6314
PaDEL2D AVP_1Average valence path, order 1PaDEL ChiPath descriptor0.3426
PaDEL2D AVP_2Average valence path, order 2PaDEL ChiPath descriptor0.2049
PaDEL2D AVP_3Average valence path, order 3PaDEL ChiPath descriptor0.1165
PaDEL2D AVP_4Average valence path, order 4PaDEL ChiPath descriptor0.0647
PaDEL2D AVP_5Average valence path, order 5PaDEL ChiPath descriptor0.0346
PaDEL2D AVP_6Average valence path, order 6PaDEL ChiPath descriptor0.0202
PaDEL2D AVP_7Average valence path, order 7PaDEL ChiPath descriptor0.0109
PaDEL2D SvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor50.1804
PaDEL2D SseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor86.0655
PaDEL2D SpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor82.4784
PaDEL2D SareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor83.68
PaDEL2D SpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor54.2087
PaDEL2D SiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor655.5703
PaDEL2D MvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.5835
PaDEL2D MseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.0008
PaDEL2D MpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor0.9591
PaDEL2D MareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor0.973
PaDEL2D MpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.6303
PaDEL2D MiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.6229
PaDEL2D CrippenLogPCrippen's LogPCrippen descriptor4.8624
PaDEL2D CrippenMRCrippen's molar refractivityCrippen descriptor149.9456
PaDEL2D SpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor616.2559
PaDEL2D SpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor806.6338
PaDEL2D SpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor1236.957
PaDEL2D SpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor30.9239
PaDEL2D EE_DtEstrada-like index from detour matrixDetour Matrix descriptor616.2559
PaDEL2D VE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.1271
PaDEL2D VE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0032
PaDEL2D VE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-8.2527
PaDEL2D VR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor397.2745
PaDEL2D VR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor9.9319
PaDEL2D VR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor23.9385
PaDEL2D ECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor1102
PaDEL2D nHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor2.0
PaDEL2D nwHBdCount of E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.0
PaDEL2D nHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor8.0
PaDEL2D nwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor7.0
PaDEL2D nHBint2Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor1.0
PaDEL2D nHBint3Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor0.0
PaDEL2D nHBint4Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor0.0
PaDEL2D nHBint5Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptor2.0
PaDEL2D nHBint6Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptor1.0
PaDEL2D nHBint7Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptor1.0
PaDEL2D nHBint8Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptor0.0
PaDEL2D nHBint9Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptor1.0
PaDEL2D nHBint10Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type descriptor3.0
PaDEL2D nHsOHCount of atom-type H E-State: -OHElectrotopological State Atom Type descriptor2.0
PaDEL2D nHdNHCount of atom-type H E-State: =NHElectrotopological State Atom Type descriptor0.0
PaDEL2D nHsSHCount of atom-type H E-State: -SHElectrotopological State Atom Type descriptor0.0
PaDEL2D nHsNH2Count of atom-type H E-State: -NH2Electrotopological State Atom Type descriptor0.0
PaDEL2D nHssNHCount of atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.0
PaDEL2D nHaaNHCount of atom-type H E-State: :NH:Electrotopological State Atom Type descriptor0.0
PaDEL2D nHsNH3pCount of atom-type H E-State: -NH3+Electrotopological State Atom Type descriptor0.0
PaDEL2D nHssNH2pCount of atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptor0.0
PaDEL2D nHsssNHpCount of atom-type H E-State: >NH-+Electrotopological State Atom Type descriptor0.0
PaDEL2D nHtCHCount of atom-type H E-State: #CHElectrotopological State Atom Type descriptor0.0
PaDEL2D nHdCH2Count of atom-type H E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D nHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.0
PaDEL2D nHaaCHCount of atom-type H E-State: :CH:Electrotopological State Atom Type descriptor0.0
PaDEL2D nHCHnXCount of atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.0
PaDEL2D nHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor20.0
PaDEL2D nHCsatuCount of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor6.0
PaDEL2D nHAvinCount of atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptor0.0
PaDEL2D nHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.0
PaDEL2D nHmiscCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.0
PaDEL2D nsLiCount of atom-type E-State: -LiElectrotopological State Atom Type descriptor0.0
PaDEL2D nssBeCount of atom-type E-State: -Be-Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssBemCount of atom-type E-State: >Be<-2Electrotopological State Atom Type descriptor0.0
PaDEL2D nsBH2Count of atom-type E-State: -BH2Electrotopological State Atom Type descriptor0.0
PaDEL2D nssBHCount of atom-type E-State: -BH-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssBCount of atom-type E-State: -B<Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssBmCount of atom-type E-State: >B<-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsCH3Count of atom-type E-State: -CH3Electrotopological State Atom Type descriptor8.0
PaDEL2D ndCH2Count of atom-type E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D nssCH2Count of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor7.0
PaDEL2D ntCHCount of atom-type E-State: #CHElectrotopological State Atom Type descriptor0.0
PaDEL2D ndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type descriptor0.0
PaDEL2D naaCHCount of atom-type E-State: :CH:Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssCHCount of atom-type E-State: >CH-Electrotopological State Atom Type descriptor6.0
PaDEL2D nddCCount of atom-type E-State: =C=Electrotopological State Atom Type descriptor0.0
PaDEL2D ntsCCount of atom-type E-State: #C-Electrotopological State Atom Type descriptor0.0
PaDEL2D ndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor7.0
PaDEL2D naasCCount of atom-type E-State: :C:-Electrotopological State Atom Type descriptor0.0
PaDEL2D naaaCCount of atom-type E-State: ::C:Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssCCount of atom-type E-State: >C<Electrotopological State Atom Type descriptor4.0
PaDEL2D nsNH3pCount of atom-type E-State: -NH3+Electrotopological State Atom Type descriptor0.0
PaDEL2D nsNH2Count of atom-type E-State: -NH2Electrotopological State Atom Type descriptor0.0
PaDEL2D nssNH2pCount of atom-type E-State: -NH2-+Electrotopological State Atom Type descriptor0.0
PaDEL2D ndNHCount of atom-type E-State: =NHElectrotopological State Atom Type descriptor0.0
PaDEL2D nssNHCount of atom-type E-State: -NH-Electrotopological State Atom Type descriptor0.0
PaDEL2D naaNHCount of atom-type E-State: :NH:Electrotopological State Atom Type descriptor0.0
PaDEL2D ntNCount of atom-type E-State: #NElectrotopological State Atom Type descriptor0.0
PaDEL2D nsssNHpCount of atom-type E-State: >NH-+Electrotopological State Atom Type descriptor0.0
PaDEL2D ndsNCount of atom-type E-State: =N-Electrotopological State Atom Type descriptor0.0
PaDEL2D naaNCount of atom-type E-State: :N:Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssNCount of atom-type E-State: >N-Electrotopological State Atom Type descriptor0.0
PaDEL2D nddsNCount of atom-type E-State: -N<<Electrotopological State Atom Type descriptor0.0
PaDEL2D naasNCount of atom-type E-State: :N:-Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssNpCount of atom-type E-State: >N<+Electrotopological State Atom Type descriptor0.0
PaDEL2D nsOHCount of atom-type E-State: -OHElectrotopological State Atom Type descriptor2.0
PaDEL2D ndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptor5.0
PaDEL2D nssOCount of atom-type E-State: -O-Electrotopological State Atom Type descriptor1.0
PaDEL2D naaOCount of atom-type E-State: :O:Electrotopological State Atom Type descriptor0.0
PaDEL2D naOmCount of atom-type E-State: :O-0.5Electrotopological State Atom Type descriptor0.0
PaDEL2D nsOmCount of atom-type E-State: -O-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsFCount of atom-type E-State: -FElectrotopological State Atom Type descriptor0.0
PaDEL2D nsSiH3Count of atom-type E-State: -SiH3Electrotopological State Atom Type descriptor0.0
PaDEL2D nssSiH2Count of atom-type E-State: -SiH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssSiHCount of atom-type E-State: >SiH-Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssSiCount of atom-type E-State: >Si<Electrotopological State Atom Type descriptor0.0
PaDEL2D nsPH2Count of atom-type E-State: -PH2Electrotopological State Atom Type descriptor0.0
PaDEL2D nssPHCount of atom-type E-State: -PH-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssPCount of atom-type E-State: >P-Electrotopological State Atom Type descriptor0.0
PaDEL2D ndsssPCount of atom-type E-State: ->P=Electrotopological State Atom Type descriptor0.0
PaDEL2D nddsPCount of atom-type E-State: -=P=Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssssPCount of atom-type E-State: ->P<Electrotopological State Atom Type descriptor0.0
PaDEL2D nsSHCount of atom-type E-State: -SHElectrotopological State Atom Type descriptor0.0
PaDEL2D ndSCount of atom-type E-State: =SElectrotopological State Atom Type descriptor0.0
PaDEL2D nssSCount of atom-type E-State: -S-Electrotopological State Atom Type descriptor0.0
PaDEL2D naaSCount of atom-type E-State: aSaElectrotopological State Atom Type descriptor0.0
PaDEL2D ndssSCount of atom-type E-State: >S=Electrotopological State Atom Type descriptor0.0
PaDEL2D nddssSCount of atom-type E-State: >S==Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssssSCount of atom-type E-State: >S<<Electrotopological State Atom Type descriptor0.0
PaDEL2D nSmCount of atom-type E-State: -S-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsClCount of atom-type E-State: -ClElectrotopological State Atom Type descriptor0.0
PaDEL2D nsGeH3Count of atom-type E-State: -GeH3Electrotopological State Atom Type descriptor0.0
PaDEL2D nssGeH2Count of atom-type E-State: -GeH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssGeHCount of atom-type E-State: >GeH-Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssGeCount of atom-type E-State: >Ge<Electrotopological State Atom Type descriptor0.0
PaDEL2D nsAsH2Count of atom-type E-State: -AsH2Electrotopological State Atom Type descriptor0.0
PaDEL2D nssAsHCount of atom-type E-State: -AsH-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssAsCount of atom-type E-State: >As-Electrotopological State Atom Type descriptor0.0
PaDEL2D ndsssAsCount of atom-type E-State: ->As=Electrotopological State Atom Type descriptor0.0
PaDEL2D nddsAsCount of atom-type E-State: -=As=Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssssAsCount of atom-type E-State: ->As<Electrotopological State Atom Type descriptor0.0
PaDEL2D nsSeHCount of atom-type E-State: -SeHElectrotopological State Atom Type descriptor0.0
PaDEL2D ndSeCount of atom-type E-State: =SeElectrotopological State Atom Type descriptor0.0
PaDEL2D nssSeCount of atom-type E-State: -Se-Electrotopological State Atom Type descriptor0.0
PaDEL2D naaSeCount of atom-type E-State: aSeaElectrotopological State Atom Type descriptor0.0
PaDEL2D ndssSeCount of atom-type E-State: >Se=Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssssSeCount of atom-type E-State: >Se<<Electrotopological State Atom Type descriptor0.0
PaDEL2D nddssSeCount of atom-type E-State: -=Se=-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsBrCount of atom-type E-State: -BrElectrotopological State Atom Type descriptor0.0
PaDEL2D nsSnH3Count of atom-type E-State: -SnH3Electrotopological State Atom Type descriptor0.0
PaDEL2D nssSnH2Count of atom-type E-State: -SnH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssSnHCount of atom-type E-State: >SnH-Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssSnCount of atom-type E-State: >Sn<Electrotopological State Atom Type descriptor0.0
PaDEL2D nsICount of atom-type E-State: -IElectrotopological State Atom Type descriptor0.0
PaDEL2D nsPbH3Count of atom-type E-State: -PbH3Electrotopological State Atom Type descriptor0.0
PaDEL2D nssPbH2Count of atom-type E-State: -PbH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssPbHCount of atom-type E-State: >PbH-Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssPbCount of atom-type E-State: >Pb<Electrotopological State Atom Type descriptor0.0
PaDEL2D SHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type descriptor0.5548
PaDEL2D SwHBdSum of E-States for weak hydrogen bond donorsElectrotopological State Atom Type descriptor0.0
PaDEL2D SHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor90.7292
PaDEL2D SwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor-0.6619
PaDEL2D SHBint2Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2Electrotopological State Atom Type descriptor6.2668
PaDEL2D SHBint3Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3Electrotopological State Atom Type descriptor0.0
PaDEL2D SHBint4Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4Electrotopological State Atom Type descriptor0.0
PaDEL2D SHBint5Sum of E-State descriptors of strength for potential hydrogen bonds of path length 5Electrotopological State Atom Type descriptor7.0766
PaDEL2D SHBint6Sum of E-State descriptors of strength for potential hydrogen bonds of path length 6Electrotopological State Atom Type descriptor-0.0315
PaDEL2D SHBint7Sum of E-State descriptors of strength for potential hydrogen bonds of path length 7Electrotopological State Atom Type descriptor-0.0283
PaDEL2D SHBint8Sum of E-State descriptors of strength for potential hydrogen bonds of path length 8Electrotopological State Atom Type descriptor0.0
PaDEL2D SHBint9Sum of E-State descriptors of strength for potential hydrogen bonds of path length 9Electrotopological State Atom Type descriptor-0.0126
PaDEL2D SHBint10Sum of E-State descriptors of strength for potential hydrogen bonds of path length 10Electrotopological State Atom Type descriptor6.4543
PaDEL2D SHsOHSum of atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.5548
PaDEL2D SHdNHSum of atom-type H E-State: =NHElectrotopological State Atom Type descriptor0.0
PaDEL2D SHsSHSum of atom-type H E-State: -SHElectrotopological State Atom Type descriptor0.0
PaDEL2D SHsNH2Sum of atom-type H E-State: -NH2Electrotopological State Atom Type descriptor0.0
PaDEL2D SHssNHSum of atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SHaaNHSum of atom-type H E-State: :NH:Electrotopological State Atom Type descriptor0.0
PaDEL2D SHsNH3pSum of atom-type H E-State: -NH3+Electrotopological State Atom Type descriptor0.0
PaDEL2D SHssNH2pSum of atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptor0.0
PaDEL2D SHsssNHpSum of atom-type H E-State: >NH-+Electrotopological State Atom Type descriptor0.0
PaDEL2D SHtCHSum of atom-type H E-State: #CHElectrotopological State Atom Type descriptor0.0
PaDEL2D SHdCH2Sum of atom-type H E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D SHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SHaaCHSum of atom-type H E-State: :CH:Electrotopological State Atom Type descriptor0.0
PaDEL2D SHCHnXSum of atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.0
PaDEL2D SHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type descriptor10.8156
PaDEL2D SHCsatuSum of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor3.712
PaDEL2D SHAvinSum of atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptor0.0
PaDEL2D SHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.0
PaDEL2D SHmiscSum of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.0
PaDEL2D SsLiSum of atom-type E-State: -LiElectrotopological State Atom Type descriptor0.0
PaDEL2D SssBeSum of atom-type E-State: -Be-Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssBemSum of atom-type E-State: >Be<-2Electrotopological State Atom Type descriptor0.0
PaDEL2D SsBH2Sum of atom-type E-State: -BH2Electrotopological State Atom Type descriptor0.0
PaDEL2D SssBHSum of atom-type E-State: -BH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssBSum of atom-type E-State: -B<Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssBmSum of atom-type E-State: >B<-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsCH3Sum of atom-type E-State: -CH3Electrotopological State Atom Type descriptor14.8603
PaDEL2D SdCH2Sum of atom-type E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D SssCH2Sum of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor2.0724
PaDEL2D StCHSum of atom-type E-State: #CHElectrotopological State Atom Type descriptor0.0
PaDEL2D SdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SaaCHSum of atom-type E-State: :CH:Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssCHSum of atom-type E-State: >CH-Electrotopological State Atom Type descriptor-2.5447
PaDEL2D SddCSum of atom-type E-State: =C=Electrotopological State Atom Type descriptor0.0
PaDEL2D StsCSum of atom-type E-State: #C-Electrotopological State Atom Type descriptor0.0
PaDEL2D SdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor-0.6619
PaDEL2D SaasCSum of atom-type E-State: :C:-Electrotopological State Atom Type descriptor0.0
PaDEL2D SaaaCSum of atom-type E-State: ::C:Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssCSum of atom-type E-State: >C<Electrotopological State Atom Type descriptor-2.7887
PaDEL2D SsNH3pSum of atom-type E-State: -NH3+Electrotopological State Atom Type descriptor0.0
PaDEL2D SsNH2Sum of atom-type E-State: -NH2Electrotopological State Atom Type descriptor0.0
PaDEL2D SssNH2pSum of atom-type E-State: -NH2-+Electrotopological State Atom Type descriptor0.0
PaDEL2D SdNHSum of atom-type E-State: =NHElectrotopological State Atom Type descriptor0.0
PaDEL2D SssNHSum of atom-type E-State: -NH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SaaNHSum of atom-type E-State: :NH:Electrotopological State Atom Type descriptor0.0
PaDEL2D StNSum of atom-type E-State: #NElectrotopological State Atom Type descriptor0.0
PaDEL2D SsssNHpSum of atom-type E-State: >NH-+Electrotopological State Atom Type descriptor0.0
PaDEL2D SdsNSum of atom-type E-State: =N-Electrotopological State Atom Type descriptor0.0
PaDEL2D SaaNSum of atom-type E-State: :N:Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssNSum of atom-type E-State: >N-Electrotopological State Atom Type descriptor0.0
PaDEL2D SddsNSum of atom-type E-State: -N<<Electrotopological State Atom Type descriptor0.0
PaDEL2D SaasNSum of atom-type E-State: :N:-Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssNpSum of atom-type E-State: >N<+Electrotopological State Atom Type descriptor0.0
PaDEL2D SsOHSum of atom-type E-State: -OHElectrotopological State Atom Type descriptor20.8809
PaDEL2D SdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptor64.1697
PaDEL2D SssOSum of atom-type E-State: -O-Electrotopological State Atom Type descriptor5.6786
PaDEL2D SaaOSum of atom-type E-State: :O:Electrotopological State Atom Type descriptor0.0
PaDEL2D SaOmSum of atom-type E-State: :O-0.5Electrotopological State Atom Type descriptor0.0
PaDEL2D SsOmSum of atom-type E-State: -O-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsFSum of atom-type E-State: -FElectrotopological State Atom Type descriptor0.0
PaDEL2D SsSiH3Sum of atom-type E-State: -SiH3Electrotopological State Atom Type descriptor0.0
PaDEL2D SssSiH2Sum of atom-type E-State: -SiH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssSiHSum of atom-type E-State: >SiH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssSiSum of atom-type E-State: >Si<Electrotopological State Atom Type descriptor0.0
PaDEL2D SsPH2Sum of atom-type E-State: -PH2Electrotopological State Atom Type descriptor0.0
PaDEL2D SssPHSum of atom-type E-State: -PH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssPSum of atom-type E-State: >P-Electrotopological State Atom Type descriptor0.0
PaDEL2D SdsssPSum of atom-type E-State: ->P=Electrotopological State Atom Type descriptor0.0
PaDEL2D SddsPSum of atom-type E-State: -=P=Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssssPSum of atom-type E-State: ->P<Electrotopological State Atom Type descriptor0.0
PaDEL2D SsSHSum of atom-type E-State: -SHElectrotopological State Atom Type descriptor0.0
PaDEL2D SdSSum of atom-type E-State: =SElectrotopological State Atom Type descriptor0.0
PaDEL2D SssSSum of atom-type E-State: -S-Electrotopological State Atom Type descriptor0.0
PaDEL2D SaaSSum of atom-type E-State: aSaElectrotopological State Atom Type descriptor0.0
PaDEL2D SdssSSum of atom-type E-State: >S=Electrotopological State Atom Type descriptor0.0
PaDEL2D SddssSSum of atom-type E-State: >S==Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssssSSum of atom-type E-State: >S<<Electrotopological State Atom Type descriptor0.0
PaDEL2D SSmSum of atom-type E-State: -S-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsClSum of atom-type E-State: -ClElectrotopological State Atom Type descriptor0.0
PaDEL2D SsGeH3Sum of atom-type E-State: -GeH3Electrotopological State Atom Type descriptor0.0
PaDEL2D SssGeH2Sum of atom-type E-State: -GeH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssGeHSum of atom-type E-State: >GeH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssGeSum of atom-type E-State: >Ge<Electrotopological State Atom Type descriptor0.0
PaDEL2D SsAsH2Sum of atom-type E-State: -AsH2Electrotopological State Atom Type descriptor0.0
PaDEL2D SssAsHSum of atom-type E-State: -AsH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssAsSum of atom-type E-State: >As-Electrotopological State Atom Type descriptor0.0
PaDEL2D SdsssAsSum of atom-type E-State: ->As=Electrotopological State Atom Type descriptor0.0
PaDEL2D SddsAsSum of atom-type E-State: -=As=Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssssAsSum of atom-type E-State: ->As<Electrotopological State Atom Type descriptor0.0
PaDEL2D SsSeHSum of atom-type E-State: -SeHElectrotopological State Atom Type descriptor0.0
PaDEL2D SdSeSum of atom-type E-State: =SeElectrotopological State Atom Type descriptor0.0
PaDEL2D SssSeSum of atom-type E-State: -Se-Electrotopological State Atom Type descriptor0.0
PaDEL2D SaaSeSum of atom-type E-State: aSeaElectrotopological State Atom Type descriptor0.0
PaDEL2D SdssSeSum of atom-type E-State: >Se=Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssssSeSum of atom-type E-State: >Se<<Electrotopological State Atom Type descriptor0.0
PaDEL2D SddssSeSum of atom-type E-State: -=Se=-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsBrSum of atom-type E-State: -BrElectrotopological State Atom Type descriptor0.0
PaDEL2D SsSnH3Sum of atom-type E-State: -SnH3Electrotopological State Atom Type descriptor0.0
PaDEL2D SssSnH2Sum of atom-type E-State: -SnH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssSnHSum of atom-type E-State: >SnH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssSnSum of atom-type E-State: >Sn<Electrotopological State Atom Type descriptor0.0
PaDEL2D SsISum of atom-type E-State: -IElectrotopological State Atom Type descriptor0.0
PaDEL2D SsPbH3Sum of atom-type E-State: -PbH3Electrotopological State Atom Type descriptor0.0
PaDEL2D SssPbH2Sum of atom-type E-State: -PbH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssPbHSum of atom-type E-State: >PbH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssPbSum of atom-type E-State: >Pb<Electrotopological State Atom Type descriptor0.0
PaDEL2D minHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor-0.0022
PaDEL2D minwHBdMinimum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.0
PaDEL2D minHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor5.6786
PaDEL2D minwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor-1.0122
PaDEL2D minHBint2Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor6.2668
PaDEL2D minHBint3Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor0.0
PaDEL2D minHBint4Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor0.0
PaDEL2D minHBint5Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptor-0.0313
PaDEL2D minHBint6Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptor-0.0315
PaDEL2D minHBint7Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptor-0.0283
PaDEL2D minHBint8Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptor0.0
PaDEL2D minHBint9Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptor-0.0126
PaDEL2D minHBint10Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type descriptor-0.025
PaDEL2D minHsOHMinimum atom-type H E-State: -OHElectrotopological State Atom Type descriptor-0.0022
PaDEL2D minHdNHMinimum atom-type H E-State: =NHElectrotopological State Atom Type descriptor0.0
PaDEL2D minHsSHMinimum atom-type H E-State: -SHElectrotopological State Atom Type descriptor0.0
PaDEL2D minHsNH2Minimum atom-type H E-State: -NH2Electrotopological State Atom Type descriptor0.0
PaDEL2D minHssNHMinimum atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minHaaNHMinimum atom-type H E-State: :NH:Electrotopological State Atom Type descriptor0.0
PaDEL2D minHsNH3pMinimum atom-type H E-State: -NH3+Electrotopological State Atom Type descriptor0.0
PaDEL2D minHssNH2pMinimum atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptor0.0
PaDEL2D minHsssNHpMinimum atom-type H E-State: >NH-+Electrotopological State Atom Type descriptor0.0
PaDEL2D minHtCHMinimum atom-type H E-State: #CHElectrotopological State Atom Type descriptor0.0
PaDEL2D minHdCH2Minimum atom-type H E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D minHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minHaaCHMinimum atom-type H E-State: :CH:Electrotopological State Atom Type descriptor0.0
PaDEL2D minHCHnXMinimum atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.0
PaDEL2D minHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.4176
PaDEL2D minHCsatuMinimum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.5744
PaDEL2D minHAvinMinimum atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptor0.0
PaDEL2D minHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.0
PaDEL2D minHmiscMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.0
PaDEL2D minsLiMinimum atom-type E-State: -LiElectrotopological State Atom Type descriptor0.0
PaDEL2D minssBeMinimum atom-type E-State: -Be-Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssBemMinimum atom-type E-State: >Be<-2Electrotopological State Atom Type descriptor0.0
PaDEL2D minsBH2Minimum atom-type E-State: -BH2Electrotopological State Atom Type descriptor0.0
PaDEL2D minssBHMinimum atom-type E-State: -BH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssBMinimum atom-type E-State: -B<Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssBmMinimum atom-type E-State: >B<-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsCH3Minimum atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.391
PaDEL2D mindCH2Minimum atom-type E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D minssCH2Minimum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor-0.056
PaDEL2D mintCHMinimum atom-type E-State: #CHElectrotopological State Atom Type descriptor0.0
PaDEL2D mindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minaaCHMinimum atom-type E-State: :CH:Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssCHMinimum atom-type E-State: >CH-Electrotopological State Atom Type descriptor-0.8559
PaDEL2D minddCMinimum atom-type E-State: =C=Electrotopological State Atom Type descriptor0.0
PaDEL2D mintsCMinimum atom-type E-State: #C-Electrotopological State Atom Type descriptor0.0
PaDEL2D mindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor-1.0122
PaDEL2D minaasCMinimum atom-type E-State: :C:-Electrotopological State Atom Type descriptor0.0
PaDEL2D minaaaCMinimum atom-type E-State: ::C:Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssCMinimum atom-type E-State: >C<Electrotopological State Atom Type descriptor-0.9499
PaDEL2D minsNH3pMinimum atom-type E-State: -NH3+Electrotopological State Atom Type descriptor0.0
PaDEL2D minsNH2Minimum atom-type E-State: -NH2Electrotopological State Atom Type descriptor0.0
PaDEL2D minssNH2pMinimum atom-type E-State: -NH2-+Electrotopological State Atom Type descriptor0.0
PaDEL2D mindNHMinimum atom-type E-State: =NHElectrotopological State Atom Type descriptor0.0
PaDEL2D minssNHMinimum atom-type E-State: -NH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minaaNHMinimum atom-type E-State: :NH:Electrotopological State Atom Type descriptor0.0
PaDEL2D mintNMinimum atom-type E-State: #NElectrotopological State Atom Type descriptor0.0
PaDEL2D minsssNHpMinimum atom-type E-State: >NH-+Electrotopological State Atom Type descriptor0.0
PaDEL2D mindsNMinimum atom-type E-State: =N-Electrotopological State Atom Type descriptor0.0
PaDEL2D minaaNMinimum atom-type E-State: :N:Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssNMinimum atom-type E-State: >N-Electrotopological State Atom Type descriptor0.0
PaDEL2D minddsNMinimum atom-type E-State: -N<<Electrotopological State Atom Type descriptor0.0
PaDEL2D minaasNMinimum atom-type E-State: :N:-Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssNpMinimum atom-type E-State: >N<+Electrotopological State Atom Type descriptor0.0
PaDEL2D minsOHMinimum atom-type E-State: -OHElectrotopological State Atom Type descriptor9.2114
PaDEL2D mindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptor11.2513
PaDEL2D minssOMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptor5.6786
PaDEL2D minaaOMinimum atom-type E-State: :O:Electrotopological State Atom Type descriptor0.0
PaDEL2D minaOmMinimum atom-type E-State: :O-0.5Electrotopological State Atom Type descriptor0.0
PaDEL2D minsOmMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsFMinimum atom-type E-State: -FElectrotopological State Atom Type descriptor0.0
PaDEL2D minsSiH3Minimum atom-type E-State: -SiH3Electrotopological State Atom Type descriptor0.0
PaDEL2D minssSiH2Minimum atom-type E-State: -SiH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssSiHMinimum atom-type E-State: >SiH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssSiMinimum atom-type E-State: >Si<Electrotopological State Atom Type descriptor0.0
PaDEL2D minsPH2Minimum atom-type E-State: -PH2Electrotopological State Atom Type descriptor0.0
PaDEL2D minssPHMinimum atom-type E-State: -PH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssPMinimum atom-type E-State: >P-Electrotopological State Atom Type descriptor0.0
PaDEL2D mindsssPMinimum atom-type E-State: ->P=Electrotopological State Atom Type descriptor0.0
PaDEL2D minddsPMinimum atom-type E-State: -=P=Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssssPMinimum atom-type E-State: ->P<Electrotopological State Atom Type descriptor0.0
PaDEL2D minsSHMinimum atom-type E-State: -SHElectrotopological State Atom Type descriptor0.0
PaDEL2D mindSMinimum atom-type E-State: =SElectrotopological State Atom Type descriptor0.0
PaDEL2D minssSMinimum atom-type E-State: -S-Electrotopological State Atom Type descriptor0.0
PaDEL2D minaaSMinimum atom-type E-State: aSaElectrotopological State Atom Type descriptor0.0
PaDEL2D mindssSMinimum atom-type E-State: >S=Electrotopological State Atom Type descriptor0.0
PaDEL2D minddssSMinimum atom-type E-State: >S==Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssssSMinimum atom-type E-State: >S<<Electrotopological State Atom Type descriptor0.0
PaDEL2D minSmMinimum atom-type E-State: -S-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsClMinimum atom-type E-State: -ClElectrotopological State Atom Type descriptor0.0
PaDEL2D minsGeH3Minimum atom-type E-State: -GeH3Electrotopological State Atom Type descriptor0.0
PaDEL2D minssGeH2Minimum atom-type E-State: -GeH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssGeHMinimum atom-type E-State: >GeH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssGeMinimum atom-type E-State: >Ge<Electrotopological State Atom Type descriptor0.0
PaDEL2D minsAsH2Minimum atom-type E-State: -AsH2Electrotopological State Atom Type descriptor0.0
PaDEL2D minssAsHMinimum atom-type E-State: -AsH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssAsMinimum atom-type E-State: >As-Electrotopological State Atom Type descriptor0.0
PaDEL2D mindsssAsMinimum atom-type E-State: ->As=Electrotopological State Atom Type descriptor0.0
PaDEL2D minddsAsMinimum atom-type E-State: -=As=Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssssAsMinimum atom-type E-State: ->As<Electrotopological State Atom Type descriptor0.0
PaDEL2D minsSeHMinimum atom-type E-State: -SeHElectrotopological State Atom Type descriptor0.0
PaDEL2D mindSeMinimum atom-type E-State: =SeElectrotopological State Atom Type descriptor0.0
PaDEL2D minssSeMinimum atom-type E-State: -Se-Electrotopological State Atom Type descriptor0.0
PaDEL2D minaaSeMinimum atom-type E-State: aSeaElectrotopological State Atom Type descriptor0.0
PaDEL2D mindssSeMinimum atom-type E-State: >Se=Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssssSeMinimum atom-type E-State: >Se<<Electrotopological State Atom Type descriptor0.0
PaDEL2D minddssSeMinimum atom-type E-State: -=Se=-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsBrMinimum atom-type E-State: -BrElectrotopological State Atom Type descriptor0.0
PaDEL2D minsSnH3Minimum atom-type E-State: -SnH3Electrotopological State Atom Type descriptor0.0
PaDEL2D minssSnH2Minimum atom-type E-State: -SnH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssSnHMinimum atom-type E-State: >SnH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssSnMinimum atom-type E-State: >Sn<Electrotopological State Atom Type descriptor0.0
PaDEL2D minsIMinimum atom-type E-State: -IElectrotopological State Atom Type descriptor0.0
PaDEL2D minsPbH3Minimum atom-type E-State: -PbH3Electrotopological State Atom Type descriptor0.0
PaDEL2D minssPbH2Minimum atom-type E-State: -PbH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssPbHMinimum atom-type E-State: >PbH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssPbMinimum atom-type E-State: >Pb<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.557
PaDEL2D maxwHBdMaximum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.0
PaDEL2D maxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor14.2027
PaDEL2D maxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor0.5572
PaDEL2D maxHBint2Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor6.2668
PaDEL2D maxHBint3Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHBint4Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHBint5Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptor7.108
PaDEL2D maxHBint6Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHBint7Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHBint8Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHBint9Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHBint10Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type descriptor6.4997
PaDEL2D maxHsOHMaximum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.557
PaDEL2D maxHdNHMaximum atom-type H E-State: =NHElectrotopological State Atom Type descriptor0.0
PaDEL2D maxHsSHMaximum atom-type H E-State: -SHElectrotopological State Atom Type descriptor0.0
PaDEL2D maxHsNH2Maximum atom-type H E-State: -NH2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHssNHMaximum atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHaaNHMaximum atom-type H E-State: :NH:Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHsNH3pMaximum atom-type H E-State: -NH3+Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHssNH2pMaximum atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHsssNHpMaximum atom-type H E-State: >NH-+Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHtCHMaximum atom-type H E-State: #CHElectrotopological State Atom Type descriptor0.0
PaDEL2D maxHdCH2Maximum atom-type H E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHaaCHMaximum atom-type H E-State: :CH:Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHCHnXMaximum atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.0
PaDEL2D maxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.687
PaDEL2D maxHCsatuMaximum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.6745
PaDEL2D maxHAvinMaximum atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptor0.0
PaDEL2D maxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.0
PaDEL2D maxHmiscMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.0
PaDEL2D maxsLiMaximum atom-type E-State: -LiElectrotopological State Atom Type descriptor0.0
PaDEL2D maxssBeMaximum atom-type E-State: -Be-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssBemMaximum atom-type E-State: >Be<-2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsBH2Maximum atom-type E-State: -BH2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssBHMaximum atom-type E-State: -BH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssBMaximum atom-type E-State: -B<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssBmMaximum atom-type E-State: >B<-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsCH3Maximum atom-type E-State: -CH3Electrotopological State Atom Type descriptor2.0683
PaDEL2D maxdCH2Maximum atom-type E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssCH2Maximum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor0.607
PaDEL2D maxtCHMaximum atom-type E-State: #CHElectrotopological State Atom Type descriptor0.0
PaDEL2D maxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxaaCHMaximum atom-type E-State: :CH:Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssCHMaximum atom-type E-State: >CH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxddCMaximum atom-type E-State: =C=Electrotopological State Atom Type descriptor0.0
PaDEL2D maxtsCMaximum atom-type E-State: #C-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptor0.5572
PaDEL2D maxaasCMaximum atom-type E-State: :C:-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxaaaCMaximum atom-type E-State: ::C:Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssCMaximum atom-type E-State: >C<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsNH3pMaximum atom-type E-State: -NH3+Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsNH2Maximum atom-type E-State: -NH2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssNH2pMaximum atom-type E-State: -NH2-+Electrotopological State Atom Type descriptor0.0
PaDEL2D maxdNHMaximum atom-type E-State: =NHElectrotopological State Atom Type descriptor0.0
PaDEL2D maxssNHMaximum atom-type E-State: -NH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxaaNHMaximum atom-type E-State: :NH:Electrotopological State Atom Type descriptor0.0
PaDEL2D maxtNMaximum atom-type E-State: #NElectrotopological State Atom Type descriptor0.0
PaDEL2D maxsssNHpMaximum atom-type E-State: >NH-+Electrotopological State Atom Type descriptor0.0
PaDEL2D maxdsNMaximum atom-type E-State: =N-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxaaNMaximum atom-type E-State: :N:Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssNMaximum atom-type E-State: >N-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxddsNMaximum atom-type E-State: -N<<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxaasNMaximum atom-type E-State: :N:-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssNpMaximum atom-type E-State: >N<+Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsOHMaximum atom-type E-State: -OHElectrotopological State Atom Type descriptor11.6695
PaDEL2D maxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptor14.2027
PaDEL2D maxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptor5.6786
PaDEL2D maxaaOMaximum atom-type E-State: :O:Electrotopological State Atom Type descriptor0.0
PaDEL2D maxaOmMaximum atom-type E-State: :O-0.5Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsOmMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsFMaximum atom-type E-State: -FElectrotopological State Atom Type descriptor0.0
PaDEL2D maxsSiH3Maximum atom-type E-State: -SiH3Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssSiH2Maximum atom-type E-State: -SiH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssSiHMaximum atom-type E-State: >SiH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssSiMaximum atom-type E-State: >Si<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsPH2Maximum atom-type E-State: -PH2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssPHMaximum atom-type E-State: -PH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssPMaximum atom-type E-State: >P-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxdsssPMaximum atom-type E-State: ->P=Electrotopological State Atom Type descriptor0.0
PaDEL2D maxddsPMaximum atom-type E-State: -=P=Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssssPMaximum atom-type E-State: ->P<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsSHMaximum atom-type E-State: -SHElectrotopological State Atom Type descriptor0.0
PaDEL2D maxdSMaximum atom-type E-State: =SElectrotopological State Atom Type descriptor0.0
PaDEL2D maxssSMaximum atom-type E-State: -S-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxaaSMaximum atom-type E-State: aSaElectrotopological State Atom Type descriptor0.0
PaDEL2D maxdssSMaximum atom-type E-State: >S=Electrotopological State Atom Type descriptor0.0
PaDEL2D maxddssSMaximum atom-type E-State: >S==Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssssSMaximum atom-type E-State: >S<<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxSmMaximum atom-type E-State: -S-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsClMaximum atom-type E-State: -ClElectrotopological State Atom Type descriptor0.0
PaDEL2D maxsGeH3Maximum atom-type E-State: -GeH3Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssGeH2Maximum atom-type E-State: -GeH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssGeHMaximum atom-type E-State: >GeH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssGeMaximum atom-type E-State: >Ge<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsAsH2Maximum atom-type E-State: -AsH2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssAsHMaximum atom-type E-State: -AsH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssAsMaximum atom-type E-State: >As-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxdsssAsMaximum atom-type E-State: ->As=Electrotopological State Atom Type descriptor0.0
PaDEL2D maxddsAsMaximum atom-type E-State: -=As=Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssssAsMaximum atom-type E-State: ->As<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsSeHMaximum atom-type E-State: -SeHElectrotopological State Atom Type descriptor0.0
PaDEL2D maxdSeMaximum atom-type E-State: =SeElectrotopological State Atom Type descriptor0.0
PaDEL2D maxssSeMaximum atom-type E-State: -Se-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxaaSeMaximum atom-type E-State: aSeaElectrotopological State Atom Type descriptor0.0
PaDEL2D maxdssSeMaximum atom-type E-State: >Se=Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssssSeMaximum atom-type E-State: >Se<<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxddssSeMaximum atom-type E-State: -=Se=-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsBrMaximum atom-type E-State: -BrElectrotopological State Atom Type descriptor0.0
PaDEL2D maxsSnH3Maximum atom-type E-State: -SnH3Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssSnH2Maximum atom-type E-State: -SnH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssSnHMaximum atom-type E-State: >SnH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssSnMaximum atom-type E-State: >Sn<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsIMaximum atom-type E-State: -IElectrotopological State Atom Type descriptor0.0
PaDEL2D maxsPbH3Maximum atom-type E-State: -PbH3Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssPbH2Maximum atom-type E-State: -PbH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssPbHMaximum atom-type E-State: >PbH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssPbMaximum atom-type E-State: >Pb<Electrotopological State Atom Type descriptor0.0
PaDEL2D sumISum of the intrinsic state values IElectrotopological State Atom Type descriptor101.6667
PaDEL2D meanIMean intrinsic state values IElectrotopological State Atom Type descriptor2.5417
PaDEL2D hmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.687
PaDEL2D gmaxMaximum E-StateElectrotopological State Atom Type descriptor14.2027
PaDEL2D hminMinimum H E-StateElectrotopological State Atom Type descriptor-0.3032
PaDEL2D gminMinimum E-StateElectrotopological State Atom Type descriptor-1.0122
PaDEL2D LipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor5.7472
PaDEL2D MAXDNMaximum negative intrinsic state di€fference in the molecule (related to the nucleophilicity of the molecule). Using deltaV = (Zv-maxBondedHydrogens) /(atomicNumber-Zv-1). Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor2.6788
PaDEL2D MAXDPMaximum positive intrinsic state di€fference in the molecule (related to the electrophilicity of the molecule). Using deltaV = (Zv-maxBondedHydrogens) /(atomicNumber-Zv-1). Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor7.2027
PaDEL2D DELSSum of all atoms intrinsic state differences (measure of total charge transfer in the molecule). Using deltaV = (Zv-maxBondedHydrogens) /(atomicNumber-Zv-1). Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor80.6703
PaDEL2D MAXDN2Maximum negative intrinsic state di€fference in the molecule (related to the nucleophilicity of the molecule). Using deltaV = Zv-maxBondedHydrogens. Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor2.6788
PaDEL2D MAXDP2Maximum positive intrinsic state di€fference in the molecule (related to the electrophilicity of the molecule). Using deltaV = Zv-maxBondedHydrogens. Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor7.2027
PaDEL2D DELS2Sum of all atoms intrinsic state differences (measure of total charge transfer in the molecule). Using deltaV = Zv-maxBondedHydrogens. Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor80.6703
PaDEL2D ETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor18.6666
PaDEL2D ETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.4667
PaDEL2D ETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom descriptor0.0
PaDEL2D ETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptor0.0333
PaDEL2D ETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.5574
PaDEL2D ETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.8533
PaDEL2D ETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.4404
PaDEL2D ETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.5515
PaDEL2D ETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.827
PaDEL2D ETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.117
PaDEL2D ETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.0058
PaDEL2D ETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.1112
PaDEL2D ETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptor0.0264
PaDEL2D ETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.5469
PaDEL2D ETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.1674
PaDEL2D ETA_dPsi_BA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.0
PaDEL2D ETA_Shape_PShape index PExtended Topochemical Atom descriptor0.3393
PaDEL2D ETA_Shape_YShape index YExtended Topochemical Atom descriptor0.3482
PaDEL2D ETA_Shape_XShape index XExtended Topochemical Atom descriptor0.1071
PaDEL2D ETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor32.75
PaDEL2D ETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.8188
PaDEL2D ETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor23.75
PaDEL2D ETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.5938
PaDEL2D ETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor9.0
PaDEL2D ETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.225
PaDEL2D ETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-14.75
PaDEL2D ETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.3688
PaDEL2D ETA_Beta_ns_dA measure of lone electrons entering into resonanceExtended Topochemical Atom descriptor0.0
PaDEL2D ETA_BetaP_ns_dA measure of lone electrons entering into resonance relative to molecular sizeExtended Topochemical Atom descriptor0.0
PaDEL2D ETA_EtaComposite index EtaExtended Topochemical Atom descriptor71.6902
PaDEL2D ETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor1.7923
PaDEL2D ETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor101.2773
PaDEL2D ETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor29.5871
PaDEL2D ETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.7397
PaDEL2D ETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor13.6177
PaDEL2D ETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.3404
PaDEL2D ETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor18.3169
PaDEL2D ETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor4.6992
PaDEL2D ETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.1175
PaDEL2D ETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor1.5971
PaDEL2D ETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.0399
PaDEL2D ETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor1.9411
PaDEL2D ETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.0485
PaDEL2D FMFComplexity of a moleculeFMF descriptor0.1977
PaDEL2D fragCComplexity of a systemPaDEL Fragment Complexity descriptor289.08
PaDEL2D nHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor8
PaDEL2D nHBAcc2Number of hydrogen bond acceptors (any oxygen; any nitrogen where the formal charge of the nitrogen is non-positive (i.e. formal charge <= 0) except a non-aromatic nitrogen that is adjacent to an oxygen and aromatic ring, or an aromatic nitrogen with a hydrogen atom in a ring, or an aromatic nitrogen with 3 neighouring atoms in a ring, or a nitrogen with total bond order >=4; any fluorine)PaDEL HBond Acceptor Count descriptor8
PaDEL2D nHBAcc3Number of hydrogen bond acceptors (any oxygen; any nitrogen where the formal charge of the nitrogen is non-positive (i.e. formal charge <= 0) except a non-aromatic nitrogen that is adjacent to an oxygen and aromatic ring, or an aromatic nitrogen with a hydrogen atom in a ring, or an aromatic nitrogen with 3 neighouring atoms in a ring, or a nitrogen with total bond order >=4, or a nitrogen in an amide bond; any fluorine)PaDEL HBond Acceptor Count descriptor8
PaDEL2D nHBAcc_LipinskiNumber of hydrogen bond acceptors (using Lipinski's definition: any nitrogen; any oxygen)PaDEL HBond Acceptor Count descriptor8
PaDEL2D nHBDonNumber of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)PaDEL HBond Donor Count descriptor2
PaDEL2D nHBDon_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 descriptor2
PaDEL2D HybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.7812
PaDEL2D IC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.3323
PaDEL2D IC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor2.9032
PaDEL2D IC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor4.5656
PaDEL2D IC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor5.4925
PaDEL2D IC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor5.7281
PaDEL2D IC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor5.7049
PaDEL2D TIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor114.5749
PaDEL2D TIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor249.6729
PaDEL2D TIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor392.6457
PaDEL2D TIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor472.355
PaDEL2D TIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor492.6197
PaDEL2D TIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor490.6197
PaDEL2D SIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.2073
PaDEL2D SIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.4518
PaDEL2D SIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.7105
PaDEL2D SIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.8547
PaDEL2D SIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.8914
PaDEL2D SIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.8877
PaDEL2D CIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor5.094
PaDEL2D CIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor3.5231
PaDEL2D CIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor1.8606
PaDEL2D CIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.9338
PaDEL2D CIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.6981
PaDEL2D CIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor0.7214
PaDEL2D BIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.2028
PaDEL2D BIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.4419
PaDEL2D BIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.6949
PaDEL2D BIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.836
PaDEL2D BIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.8719
PaDEL2D BIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.8683
PaDEL2D MIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor11.953
PaDEL2D MIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor29.8624
PaDEL2D MIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor37.5173
PaDEL2D MIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor40.1746
PaDEL2D MIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor40.7606
PaDEL2D MIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor40.4816
PaDEL2D ZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor144.5039
PaDEL2D ZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor67.1789
PaDEL2D ZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor41.0192
PaDEL2D ZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor29.4486
PaDEL2D ZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor26.7593
PaDEL2D ZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor27.3769
PaDEL2D Kier1First kappa shape index KappaShape Indices descriptor32.9043
PaDEL2D Kier2Second kappa shape index KappaShape Indices descriptor11.1716
PaDEL2D Kier3Third kappa (κ) shape index KappaShape Indices descriptor5.1353
PaDEL2D nAtomLCNumber of atoms in the largest chainLargest Chain descriptor11
PaDEL2D nAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor6
PaDEL2D nAtomLACNumber of atoms in the longest aliphatic chainLongest Aliphatic Chain descriptor7
PaDEL2D MLogPMannhold LogPMannhold LogP descriptor4.1
PaDEL2D McGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor4.3946
PaDEL2D MDEC_11Molecular distance edge between all primary carbonsMDE descriptor3.9565
PaDEL2D MDEC_12Molecular distance edge between all primary and secondary carbonsMDE descriptor10.306
PaDEL2D MDEC_13Molecular distance edge between all primary and tertiary carbonsMDE descriptor19.2746
PaDEL2D MDEC_14Molecular distance edge between all primary and quaternary carbons MDE descriptor7.7978
PaDEL2D MDEC_22Molecular distance edge between all secondary carbons MDE descriptor4.3141
PaDEL2D MDEC_23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor21.6489
PaDEL2D MDEC_24Molecular distance edge between all secondary and quaternary carbons MDE descriptor7.8184
PaDEL2D MDEC_33Molecular distance edge between all tertiary carbonsMDE descriptor16.4969
PaDEL2D MDEC_34Molecular distance edge between all tertiary and quaternary carbons MDE descriptor14.3324
PaDEL2D MDEC_44Molecular distance edge between all quaternary carbons MDE descriptor2.0041
PaDEL2D MDEO_11Molecular distance edge between all primary oxygens MDE descriptor2.5016
PaDEL2D MDEO_12Molecular distance edge between all primary and secondary oxygens MDE descriptor0.8525
PaDEL2D MDEO_22Molecular distance edge between all secondary oxygens MDE descriptor0.0
PaDEL2D MDEN_11Molecular distance edge between all primary nitrogensMDE descriptor0.0
PaDEL2D MDEN_12Molecular distance edge between all primary and secondary nitrogens MDE descriptor0.0
PaDEL2D MDEN_13Molecular distance edge between all primary and tertiary niroqens MDE descriptor0.0
PaDEL2D MDEN_22Molecular distance edge between all secondary nitroqens MDE descriptor0.0
PaDEL2D MDEN_23Molecular distance edge between all secondary and tertiary nitrogens MDE descriptor0.0
PaDEL2D MDEN_33Molecular distance edge between all tertiary nitrogensMDE descriptor0.0
PaDEL2D MLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.936
PaDEL2D MLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor2.322
PaDEL2D MLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor2.38
PaDEL2D MLFER_SCombined dipolarity/polarizabilityMLFER descriptor2.776
PaDEL2D MLFER_EExcessive molar refractionMLFER descriptor1.584
PaDEL2D MLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor18.445
PaDEL2D MPC2Molecular path count of order 2Path Count descriptor71.0
PaDEL2D MPC3Molecular path count of order 3Path Count descriptor102.0
PaDEL2D MPC4Molecular path count of order 4Path Count descriptor147.0
PaDEL2D MPC5Molecular path count of order 5Path Count descriptor201.0
PaDEL2D MPC6Molecular path count of order 6Path Count descriptor246.0
PaDEL2D MPC7Molecular path count of order 7Path Count descriptor315.0
PaDEL2D MPC8Molecular path count of order 8Path Count descriptor401.0
PaDEL2D MPC9Molecular path count of order 9Path Count descriptor467.0
PaDEL2D MPC10Molecular path count of order 10Path Count descriptor530.0
PaDEL2D TPCTotal path count (up to order 10)Path Count descriptor2563.0
PaDEL2D piPC1Conventional bond order ID number of order 1 (ln(1+x)Path Count descriptor3.912
PaDEL2D piPC2Conventional bond order ID number of order 2 (ln(1+x)Path Count descriptor4.4543
PaDEL2D piPC3Conventional bond order ID number of order 3 (ln(1+x)Path Count descriptor4.8675
PaDEL2D piPC4Conventional bond order ID number of order 4 (ln(1+x)Path Count descriptor5.3181
PaDEL2D piPC5Conventional bond order ID number of order 5 (ln(1+x)Path Count descriptor5.7462
PaDEL2D piPC6Conventional bond order ID number of order 6 (ln(1+x)Path Count descriptor5.961
PaDEL2D piPC7Conventional bond order ID number of order 7 (ln(1+x)Path Count descriptor6.2442
PaDEL2D piPC8Conventional bond order ID number of order 8 (ln(1+x)Path Count descriptor6.525
PaDEL2D piPC9Conventional bond order ID number of order 9 (ln(1+x)Path Count descriptor6.6958
PaDEL2D piPC10Conventional bond order ID number of order 10 (ln(1+x)Path Count descriptor6.8287
PaDEL2D TpiPCTotal conventional bond order (up to order 10) (ln(1+x))Path Count descriptor8.3265
PaDEL2D R_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1.6118
PaDEL2D PetitjeanNumberPetitjean numberPetitjean Number descriptor0.5
PaDEL2D nRingNumber of ringsRing Count descriptor4.0
PaDEL2D n3RingNumber of 3-membered ringsRing Count descriptor0.0
PaDEL2D n4RingNumber of 4-membered ringsRing Count descriptor0.0
PaDEL2D n5RingNumber of 5-membered ringsRing Count descriptor1.0
PaDEL2D n6RingNumber of 6-membered ringsRing Count descriptor3.0
PaDEL2D n7RingNumber of 7-membered ringsRing Count descriptor0.0
PaDEL2D n8RingNumber of 8-membered ringsRing Count descriptor0.0
PaDEL2D n9RingNumber of 9-membered ringsRing Count descriptor0.0
PaDEL2D n10RingNumber of 10-membered ringsRing Count descriptor0.0
PaDEL2D n11RingNumber of 11-membered ringsRing Count descriptor0.0
PaDEL2D n12RingNumber of 12-membered ringsRing Count descriptor0.0
PaDEL2D nG12RingNumber of >12-membered ringsRing Count descriptor0.0
PaDEL2D nFRingNumber of fused ringsRing Count descriptor6.0
PaDEL2D nF4RingNumber of 4-membered fused ringsRing Count descriptor0.0
PaDEL2D nF5RingNumber of 5-membered fused ringsRing Count descriptor0.0
PaDEL2D nF6RingNumber of 6-membered fused ringsRing Count descriptor0.0
PaDEL2D nF7RingNumber of 7-membered fused ringsRing Count descriptor0.0
PaDEL2D nF8RingNumber of 8-membered fused ringsRing Count descriptor0.0
PaDEL2D nF9RingNumber of 9-membered fused ringsRing Count descriptor1.0
PaDEL2D nF10RingNumber of 10-membered fused ringsRing Count descriptor2.0
PaDEL2D nF11RingNumber of 11-membered fused ringsRing Count descriptor0.0
PaDEL2D nF12RingNumber of 12-membered fused ringsRing Count descriptor0.0
PaDEL2D nFG12RingNumber of >12-membered fused ringsRing Count descriptor3.0
PaDEL2D nTRingNumber of rings (includes counts from fused rings)Ring Count descriptor10.0
PaDEL2D nT4RingNumber of 4-membered rings (includes counts from fused rings)Ring Count descriptor0.0
PaDEL2D nT5RingNumber of 5-membered rings (includes counts from fused rings)Ring Count descriptor1.0
PaDEL2D nT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor3.0
PaDEL2D nT7RingNumber of 7-membered rings (includes counts from fused rings)Ring Count descriptor0.0
PaDEL2D nT8RingNumber of 8-membered rings (includes counts from fused rings)Ring Count descriptor0.0
PaDEL2D nT9RingNumber of 9-membered rings (includes counts from fused rings)Ring Count descriptor1.0
PaDEL2D nT10RingNumber of 10-membered rings (includes counts from fused rings)Ring Count descriptor2.0
PaDEL2D nT11RingNumber of 11-membered rings (includes counts from fused rings)Ring Count descriptor0.0
PaDEL2D nT12RingNumber of 12-membered rings (includes counts from fused rings)Ring Count descriptor0.0
PaDEL2D nTG12RingNumber of >12-membered rings (includes counts from fused rings)Ring Count descriptor3.0
PaDEL2D nHeteroRingNumber of rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n3HeteroRingNumber of 3-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n4HeteroRingNumber of 4-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n5HeteroRingNumber of 5-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n6HeteroRingNumber of 6-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n7HeteroRingNumber of 7-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n8HeteroRingNumber of 8-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n9HeteroRingNumber of 9-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n10HeteroRingNumber of 10-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n11HeteroRingNumber of 11-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n12HeteroRingNumber of 12-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nG12HeteroRingNumber of >12-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nFHeteroRingNumber of fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF4HeteroRingNumber of 4-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF5HeteroRingNumber of 5-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF6HeteroRingNumber of 6-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF7HeteroRingNumber of 7-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF8HeteroRingNumber of 8-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF9HeteroRingNumber of 9-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF10HeteroRingNumber of 10-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF11HeteroRingNumber of 11-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF12HeteroRingNumber of 12-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nFG12HeteroRingNumber of >12-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nTHeteroRingNumber of rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nT4HeteroRingNumber of 4-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nT5HeteroRingNumber of 5-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nT6HeteroRingNumber of 6-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nT7HeteroRingNumber of 7-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nT8HeteroRingNumber of 8-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nT9HeteroRingNumber of 9-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nT10HeteroRingNumber of 10-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nT11HeteroRingNumber of 11-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nT12HeteroRingNumber of 12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nTG12HeteroRingNumber of >12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor8.0
PaDEL2D RotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.186
PaDEL2D nRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor18.0
PaDEL2D RotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.4186
PaDEL2D LipinskiFailuresNumber failures of the Lipinski's Rule Of 5Rule Of Five descriptor0
PaDEL2D topoRadiusTopological radius (minimum atom eccentricity)Topological descriptor9.0
PaDEL2D topoDiameterTopological diameter (maximum atom eccentricity)Topological descriptor18.0
PaDEL2D topoShapePetitjean topological shape index Topological descriptor1.0
PaDEL2D GGI1Topological charge index of order 1Topological Charge descriptor14.5
PaDEL2D GGI2Topological charge index of order 2Topological Charge descriptor9.3333
PaDEL2D GGI3Topological charge index of order 3Topological Charge descriptor7.2986
PaDEL2D GGI4Topological charge index of order 4Topological Charge descriptor5.7561
PaDEL2D GGI5Topological charge index of order 5Topological Charge descriptor3.0178
PaDEL2D GGI6Topological charge index of order 6Topological Charge descriptor1.9316
PaDEL2D GGI7Topological charge index of order 7Topological Charge descriptor1.2196
PaDEL2D GGI8Topological charge index of order 8Topological Charge descriptor0.9355
PaDEL2D GGI9Topological charge index of order 9Topological Charge descriptor0.5966
PaDEL2D GGI10Topological charge index of order 10Topological Charge descriptor0.4128
PaDEL2D JGI1Mean topological charge index of order 1Topological Charge descriptor0.3372
PaDEL2D JGI2Mean topological charge index of order 2Topological Charge descriptor0.1315
PaDEL2D JGI3Mean topological charge index of order 3Topological Charge descriptor0.0829
PaDEL2D JGI4Mean topological charge index of order 4Topological Charge descriptor0.0619
PaDEL2D JGI5Mean topological charge index of order 5Topological Charge descriptor0.0347
PaDEL2D JGI6Mean topological charge index of order 6Topological Charge descriptor0.0284
PaDEL2D JGI7Mean topological charge index of order 7Topological Charge descriptor0.02
PaDEL2D JGI8Mean topological charge index of order 8Topological Charge descriptor0.0164
PaDEL2D JGI9Mean topological charge index of order 9Topological Charge descriptor0.0124
PaDEL2D JGI10Mean topological charge index of order 10Topological Charge descriptor0.0098
PaDEL2D JGTGlobal topological charge indexTopological Charge descriptor0.7738
PaDEL2D SpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor262.618
PaDEL2D SpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor384.5216
PaDEL2D SpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor525.2361
PaDEL2D SpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor13.1309
PaDEL2D EE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor262.618
PaDEL2D VE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.2664
PaDEL2D VE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.0067
PaDEL2D VE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-5.2913
PaDEL2D VR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor2126.956
PaDEL2D VR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor53.1739
PaDEL2D VR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor30.6498
PaDEL2D TopoPSATopological polar surface areaTPSA descriptor135.04
PaDEL2D VABCVan 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 descriptor567.1052
PaDEL2D VAdjMatVertex adjacency information (magnitude)VAdjMa descriptor6.3219
PaDEL2D MWC2Molecular walk count of order 2 (ln(1+x)WalkCount descriptor5.4337
PaDEL2D MWC3Molecular walk count of order 3 (ln(1+x)WalkCount descriptor6.3544
PaDEL2D MWC4Molecular walk count of order 4 (ln(1+x)WalkCount descriptor7.3337
PaDEL2D MWC5Molecular walk count of order 5 (ln(1+x)WalkCount descriptor8.2908
PaDEL2D MWC6Molecular walk count of order 6 (ln(1+x)WalkCount descriptor9.2777
PaDEL2D MWC7Molecular walk count of order 7 (ln(1+x)WalkCount descriptor10.2523
PaDEL2D MWC8Molecular walk count of order 8 (ln(1+x)WalkCount descriptor11.2454
PaDEL2D MWC9Molecular walk count of order 9 (ln(1+x)WalkCount descriptor12.23
PaDEL2D MWC10Molecular walk count of order 10 (ln(1+x)WalkCount descriptor13.2277
PaDEL2D TWCTotal walk count (up to order 10)WalkCount descriptor166.6457
PaDEL2D SRW2Self-returning walk count of order 2 (ln(1+x)WalkCount descriptor4.4659
PaDEL2D SRW3Self-returning walk count of order 3 (ln(1+x)WalkCount descriptor0.0
PaDEL2D SRW4Self-returning walk count of order 4 (ln(1+x)WalkCount descriptor5.9162
PaDEL2D SRW5Self-returning walk count of order 5 (ln(1+x)WalkCount descriptor2.3979
PaDEL2D SRW6Self-returning walk count of order 6 (ln(1+x)WalkCount descriptor7.5679
PaDEL2D SRW7Self-returning walk count of order 7 (ln(1+x)WalkCount descriptor5.0434
PaDEL2D SRW8Self-returning walk count of order 8 (ln(1+x)WalkCount descriptor9.3318
PaDEL2D SRW9Self-returning walk count of order 9 (ln(1+x)WalkCount descriptor7.4018
PaDEL2D SRW10Self-returning walk count of order 10 (ln(1+x)WalkCount descriptor11.1656
PaDEL2D TSRWTotal self-return walk count (up to order 10) (ln(1+x))WalkCount descriptor11.3642
PaDEL2D MWMolecular weightPaDEL Weight descriptor558.3193
PaDEL2D AMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor6.4921
PaDEL2D WTPT_1Molecular IDPaDEL Weighted Path descriptor79.5945
PaDEL2D WTPT_2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.9899
PaDEL2D WTPT_3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor20.3241
PaDEL2D WTPT_4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor20.3241
PaDEL2D WTPT_5Sum of path lengths starting from nitrogensPaDEL Weighted Path descriptor0.0
PaDEL2D WPATHWeiner path number Wiener Numbers descriptor4997.0
PaDEL2D WPOLWeiner polarity number Wiener Numbers descriptor88.0
PaDEL2D XLogPXLogPXLogP descriptor2.459
PaDEL2D ZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor228.0
PaDEL3D TDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.2804
PaDEL3D TDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.2295
PaDEL3D TDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.0979
PaDEL3D TDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.8324
PaDEL3D TDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.632
PaDEL3D TDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor5.5334
PaDEL3D TDB7u3D topological distance based autocorrelation - lag 7 / unweightedAuto correlation 3D descriptor6.4592
PaDEL3D TDB8u3D topological distance based autocorrelation - lag 8 / unweightedAuto correlation 3D descriptor7.2878
PaDEL3D TDB9u3D topological distance based autocorrelation - lag 9 / unweightedAuto correlation 3D descriptor7.9943
PaDEL3D TDB10u3D topological distance based autocorrelation - lag 10 / unweightedAuto correlation 3D descriptor8.7431
PaDEL3D TDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor116.6599
PaDEL3D TDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor170.9527
PaDEL3D TDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor198.7127
PaDEL3D TDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor197.5954
PaDEL3D TDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor213.1608
PaDEL3D TDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor217.162
PaDEL3D TDB7m3D topological distance based autocorrelation - lag 7 / weighted by massAuto correlation 3D descriptor253.2914
PaDEL3D TDB8m3D topological distance based autocorrelation - lag 8 / weighted by massAuto correlation 3D descriptor287.9398
PaDEL3D TDB9m3D topological distance based autocorrelation - lag 9 / weighted by massAuto correlation 3D descriptor297.9663
PaDEL3D TDB10m3D topological distance based autocorrelation - lag 10 / weighted by massAuto correlation 3D descriptor308.0967
PaDEL3D TDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor351.7198
PaDEL3D TDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor515.6591
PaDEL3D TDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor647.8891
PaDEL3D TDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor671.4322
PaDEL3D TDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor711.4743
PaDEL3D TDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor777.2068
PaDEL3D TDB7v3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation 3D descriptor909.1731
PaDEL3D TDB8v3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation 3D descriptor1015.3369
PaDEL3D TDB9v3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumesAuto correlation 3D descriptor1055.2549
PaDEL3D TDB10v3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumesAuto correlation 3D descriptor1073.4336
PaDEL3D TDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor9.7967
PaDEL3D TDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor16.867
PaDEL3D TDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor23.6109
PaDEL3D TDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor28.8162
PaDEL3D TDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor34.8951
PaDEL3D TDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor42.095
PaDEL3D TDB7e3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor48.4055
PaDEL3D TDB8e3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor54.3543
PaDEL3D TDB9e3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor59.7808
PaDEL3D TDB10e3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor65.5953
PaDEL3D TDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor2.4237
PaDEL3D TDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor3.6349
PaDEL3D TDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor4.6871
PaDEL3D TDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor5.0321
PaDEL3D TDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor5.4201
PaDEL3D TDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor6.0159
PaDEL3D TDB7p3D topological distance based autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation 3D descriptor7.1115
PaDEL3D TDB8p3D topological distance based autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation 3D descriptor7.9505
PaDEL3D TDB9p3D topological distance based autocorrelation - lag 9 / weighted by polarizabilitiesAuto correlation 3D descriptor8.3743
PaDEL3D TDB10p3D topological distance based autocorrelation - lag 10 / weighted by polarizabilitiesAuto correlation 3D descriptor8.4392
PaDEL3D TDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor181.3816
PaDEL3D TDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor331.8813
PaDEL3D TDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor466.1868
PaDEL3D TDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor596.5245
PaDEL3D TDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor738.476
PaDEL3D TDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor900.6796
PaDEL3D TDB7i3D topological distance based autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation 3D descriptor1046.7663
PaDEL3D TDB8i3D topological distance based autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation 3D descriptor1183.0062
PaDEL3D TDB9i3D topological distance based autocorrelation - lag 9 / weighted by first ionization potentialAuto correlation 3D descriptor1301.7341
PaDEL3D TDB10i3D topological distance based autocorrelation - lag 10 / weighted by first ionization potentialAuto correlation 3D descriptor1462.0885
PaDEL3D TDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor3.6268
PaDEL3D TDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor6.1997
PaDEL3D TDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor8.4318
PaDEL3D TDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor9.986
PaDEL3D TDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor13.9528
PaDEL3D TDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor16.4037
PaDEL3D TDB7s3D topological distance based autocorrelation - lag 7 / weighted by I-stateAuto correlation 3D descriptor17.7315
PaDEL3D TDB8s3D topological distance based autocorrelation - lag 8 / weighted by I-stateAuto correlation 3D descriptor20.0598
PaDEL3D TDB9s3D topological distance based autocorrelation - lag 9 / weighted by I-stateAuto correlation 3D descriptor22.2472
PaDEL3D TDB10s3D topological distance based autocorrelation - lag 10 / weighted by I-stateAuto correlation 3D descriptor24.0783
PaDEL3D TDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.5269
PaDEL3D TDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.8008
PaDEL3D TDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor1.0479
PaDEL3D TDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor1.14
PaDEL3D TDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor1.2624
PaDEL3D TDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor1.4186
PaDEL3D TDB7r3D topological distance based autocorrelation - lag 7 / weighted by covalent radiusAuto correlation 3D descriptor1.6502
PaDEL3D TDB8r3D topological distance based autocorrelation - lag 8 / weighted by covalent radiusAuto correlation 3D descriptor1.8444
PaDEL3D TDB9r3D topological distance based autocorrelation - lag 9 / weighted by covalent radiusAuto correlation 3D descriptor1.9695
PaDEL3D TDB10r3D topological distance based autocorrelation - lag 10 / weighted by covalent radiusAuto correlation 3D descriptor2.0195
PaDEL3D PPSA_1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor739.5615
PaDEL3D PPSA_2Partial positive surface area * total positive charge on the molecule CPSA descriptor2242.0577
PaDEL3D PPSA_3Charge weighted partial positive surface areaCPSA descriptor40.9948
PaDEL3D PNSA_1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor206.9235
PaDEL3D PNSA_2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-627.3102
PaDEL3D PNSA_3Charge weighted partial negative surface areaCPSA descriptor-54.6184
PaDEL3D DPSA_1Difference of PPSA-1 and PNSA-1CPSA descriptor532.638
PaDEL3D DPSA_2Difference of FPSA-2 and PNSA-2CPSA descriptor2869.3679
PaDEL3D DPSA_3Difference of PPSA-3 and PNSA-3CPSA descriptor95.6131
PaDEL3D FPSA_1PPSA-1 / total molecular surface areaCPSA descriptor0.7814
PaDEL3D FPSA_2PPSA-2 / total molecular surface areaCPSA descriptor2.3688
PaDEL3D FPSA_3PPSA-3 / total molecular surface areaCPSA descriptor0.0433
PaDEL3D FNSA_1PNSA-1 / total molecular surface areaCPSA descriptor0.2186
PaDEL3D FNSA_2PNSA-2 / total molecular surface areaCPSA descriptor-0.6628
PaDEL3D FNSA_3PNSA-3 / total molecular surface areaCPSA descriptor-0.0577
PaDEL3D WPSA_1PPSA-1 * total molecular surface area / 1000CPSA descriptor699.984
PaDEL3D WPSA_2PPSA-2 * total molecular surface area /1000CPSA descriptor2122.0742
PaDEL3D WPSA_3PPSA-3 * total molecular surface area / 1000CPSA descriptor38.8009
PaDEL3D WNSA_1PNSA-1 * total molecular surface area /1000CPSA descriptor195.85
PaDEL3D WNSA_2PNSA-2 * total molecular surface area / 1000CPSA descriptor-593.7398
PaDEL3D WNSA_3PNSA-3 * total molecular surface area / 1000CPSA descriptor-51.6955
PaDEL3D RPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.0863
PaDEL3D RNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.1293
PaDEL3D RPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor0.3069
PaDEL3D RNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor2.3376
PaDEL3D THSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor688.8624
PaDEL3D TPSASum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 CPSA descriptor257.6227
PaDEL3D RHSATHSA / total molecular surface area CPSA descriptor0.7278
PaDEL3D RPSATPSA / total molecular surface area CPSA descriptor0.2722
PaDEL3D GRAV_1Gravitational index of heavy atoms Gravitational Index descriptor3121.4134
PaDEL3D GRAV_2Square root of gravitational index of heavy atoms Gravitational Index descriptor55.8696
PaDEL3D GRAV_3Cube root of gravitational index of heavy atoms Gravitational Index descriptor14.6145
PaDEL3D GRAVH_1Gravitational index - hydrogens included Gravitational Index descriptor3595.2203
PaDEL3D GRAVH_2Square root of hydrogen-included gravitational index Gravitational Index descriptor59.9602
PaDEL3D GRAVH_3Cube root of hydrogen-included gravitational index Gravitational Index descriptor15.3194
PaDEL3D GRAV_4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor8686.9504
PaDEL3D GRAV_5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor93.2038
PaDEL3D GRAV_6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor20.5568
PaDEL3D LOBMAXThe maximum L/B ratio Length Over Breadth descriptor2.3362
PaDEL3D LOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor2.3362
PaDEL3D MOMI_XMoment of inertia along X axis Moment Of Inertia descriptor13121.6564
PaDEL3D MOMI_YMoment of inertia along Y axis Moment Of Inertia descriptor12878.3129
PaDEL3D MOMI_ZMoment of inertia along Z axis Moment Of Inertia descriptor2669.1007
PaDEL3D MOMI_XYX/Y Moment Of Inertia descriptor1.0189
PaDEL3D MOMI_XZX/Z Moment Of Inertia descriptor4.9161
PaDEL3D MOMI_YZY/Z Moment Of Inertia descriptor4.825
PaDEL3D MOMI_RRadius of gyration Moment Of Inertia descriptor9.2907
PaDEL3D geomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor9.6421
PaDEL3D geomDiameterGeometrical diameter (maximum geometric eccentricity)PaDEL Petitjean Shape Index descriptor18.0974
PaDEL3D geomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.8769
PaDEL3D RDF10uRadial distribution function - 010 / unweightedRDF descriptor19.7298
PaDEL3D RDF15uRadial distribution function - 015 / unweightedRDF descriptor29.4064
PaDEL3D RDF20uRadial distribution function - 020 / unweightedRDF descriptor12.1536
PaDEL3D RDF25uRadial distribution function - 025 / unweightedRDF descriptor79.2734
PaDEL3D RDF30uRadial distribution function - 030 / unweightedRDF descriptor73.2635
PaDEL3D RDF35uRadial distribution function - 035 / unweightedRDF descriptor69.1371
PaDEL3D RDF40uRadial distribution function - 040 / unweightedRDF descriptor77.3527
PaDEL3D RDF45uRadial distribution function - 045 / unweightedRDF descriptor88.8618
PaDEL3D RDF50uRadial distribution function - 050 / unweightedRDF descriptor98.5187
PaDEL3D RDF55uRadial distribution function - 055 / unweightedRDF descriptor68.7707
PaDEL3D RDF60uRadial distribution function - 060 / unweightedRDF descriptor69.4761
PaDEL3D RDF65uRadial distribution function - 065 / unweightedRDF descriptor61.591
PaDEL3D RDF70uRadial distribution function - 070 / unweightedRDF descriptor71.3548
PaDEL3D RDF75uRadial distribution function - 075 / unweightedRDF descriptor51.1821
PaDEL3D RDF80uRadial distribution function - 080 / unweightedRDF descriptor47.4348
PaDEL3D RDF85uRadial distribution function - 085 / unweightedRDF descriptor38.8044
PaDEL3D RDF90uRadial distribution function - 090 / unweightedRDF descriptor45.9877
PaDEL3D RDF95uRadial distribution function - 095 / unweightedRDF descriptor46.0495
PaDEL3D RDF100uRadial distribution function - 100 / unweightedRDF descriptor37.3727
PaDEL3D RDF105uRadial distribution function - 105 / unweightedRDF descriptor31.6527
PaDEL3D RDF110uRadial distribution function - 110 / unweightedRDF descriptor32.1016
PaDEL3D RDF115uRadial distribution function - 115 / unweightedRDF descriptor35.6905
PaDEL3D RDF120uRadial distribution function - 120 / unweightedRDF descriptor28.0834
PaDEL3D RDF125uRadial distribution function - 125 / unweightedRDF descriptor26.425
PaDEL3D RDF130uRadial distribution function - 130 / unweightedRDF descriptor20.5235
PaDEL3D RDF135uRadial distribution function - 135 / unweightedRDF descriptor20.4769
PaDEL3D RDF140uRadial distribution function - 140 / unweightedRDF descriptor12.5139
PaDEL3D RDF145uRadial distribution function - 145 / unweightedRDF descriptor8.0048
PaDEL3D RDF150uRadial distribution function - 150 / unweightedRDF descriptor9.3573
PaDEL3D RDF155uRadial distribution function - 155 / unweightedRDF descriptor7.349
PaDEL3D RDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor1.7436
PaDEL3D RDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor29.837
PaDEL3D RDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.8617
PaDEL3D RDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor46.3728
PaDEL3D RDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor28.046
PaDEL3D RDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor15.2299
PaDEL3D RDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor22.1267
PaDEL3D RDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor28.613
PaDEL3D RDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor33.5702
PaDEL3D RDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor20.1423
PaDEL3D RDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor17.7166
PaDEL3D RDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor16.8317
PaDEL3D RDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor20.4084
PaDEL3D RDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor16.6218
PaDEL3D RDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor11.2393
PaDEL3D RDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor12.7628
PaDEL3D RDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor10.186
PaDEL3D RDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor12.7469
PaDEL3D RDF100mRadial distribution function - 100 / weighted by relative massRDF descriptor9.7554
PaDEL3D RDF105mRadial distribution function - 105 / weighted by relative massRDF descriptor5.3963
PaDEL3D RDF110mRadial distribution function - 110 / weighted by relative massRDF descriptor7.5271
PaDEL3D RDF115mRadial distribution function - 115 / weighted by relative massRDF descriptor8.822
PaDEL3D RDF120mRadial distribution function - 120 / weighted by relative massRDF descriptor6.2525
PaDEL3D RDF125mRadial distribution function - 125 / weighted by relative massRDF descriptor4.2514
PaDEL3D RDF130mRadial distribution function - 130 / weighted by relative massRDF descriptor7.4561
PaDEL3D RDF135mRadial distribution function - 135 / weighted by relative massRDF descriptor5.7339
PaDEL3D RDF140mRadial distribution function - 140 / weighted by relative massRDF descriptor2.1084
PaDEL3D RDF145mRadial distribution function - 145 / weighted by relative massRDF descriptor1.9363
PaDEL3D RDF150mRadial distribution function - 150 / weighted by relative massRDF descriptor2.7
PaDEL3D RDF155mRadial distribution function - 155 / weighted by relative massRDF descriptor0.9476
PaDEL3D RDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor5.2115
PaDEL3D RDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor28.9618
PaDEL3D RDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor2.6626
PaDEL3D RDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor45.8526
PaDEL3D RDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor32.0247
PaDEL3D RDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor21.0635
PaDEL3D RDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor27.8752
PaDEL3D RDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor34.0399
PaDEL3D RDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor35.3545
PaDEL3D RDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor22.836
PaDEL3D RDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor20.6125
PaDEL3D RDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor18.0139
PaDEL3D RDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor22.9846
PaDEL3D RDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor18.4051
PaDEL3D RDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor14.1666
PaDEL3D RDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor12.5296
PaDEL3D RDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor14.4724
PaDEL3D RDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor15.0971
PaDEL3D RDF100vRadial distribution function - 100 / weighted by relative van der Waals volumesRDF descriptor12.0295
PaDEL3D RDF105vRadial distribution function - 105 / weighted by relative van der Waals volumesRDF descriptor7.711
PaDEL3D RDF110vRadial distribution function - 110 / weighted by relative van der Waals volumesRDF descriptor10.8943
PaDEL3D RDF115vRadial distribution function - 115 / weighted by relative van der Waals volumesRDF descriptor11.3771
PaDEL3D RDF120vRadial distribution function - 120 / weighted by relative van der Waals volumesRDF descriptor8.2886
PaDEL3D RDF125vRadial distribution function - 125 / weighted by relative van der Waals volumesRDF descriptor5.9491
PaDEL3D RDF130vRadial distribution function - 130 / weighted by relative van der Waals volumesRDF descriptor7.2833
PaDEL3D RDF135vRadial distribution function - 135 / weighted by relative van der Waals volumesRDF descriptor6.2271
PaDEL3D RDF140vRadial distribution function - 140 / weighted by relative van der Waals volumesRDF descriptor3.2884
PaDEL3D RDF145vRadial distribution function - 145 / weighted by relative van der Waals volumesRDF descriptor2.0543
PaDEL3D RDF150vRadial distribution function - 150 / weighted by relative van der Waals volumesRDF descriptor2.9079
PaDEL3D RDF155vRadial distribution function - 155 / weighted by relative van der Waals volumesRDF descriptor1.7798
PaDEL3D RDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor19.2245
PaDEL3D RDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor29.8721
PaDEL3D RDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor11.7964
PaDEL3D RDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor80.2785
PaDEL3D RDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor73.4007
PaDEL3D RDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor68.0381
PaDEL3D RDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor77.5834
PaDEL3D RDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor88.713
PaDEL3D RDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor99.5724
PaDEL3D RDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor70.4683
PaDEL3D RDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor69.8568
PaDEL3D RDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor62.1516
PaDEL3D RDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor72.079
PaDEL3D RDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor51.7019
PaDEL3D RDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor46.7076
PaDEL3D RDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor40.2791
PaDEL3D RDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor45.3185
PaDEL3D RDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor46.3524
PaDEL3D RDF100eRadial distribution function - 100 / weighted by relative Sanderson electronegativitiesRDF descriptor37.0448
PaDEL3D RDF105eRadial distribution function - 105 / weighted by relative Sanderson electronegativitiesRDF descriptor32.0468
PaDEL3D RDF110eRadial distribution function - 110 / weighted by relative Sanderson electronegativitiesRDF descriptor31.5752
PaDEL3D RDF115eRadial distribution function - 115 / weighted by relative Sanderson electronegativitiesRDF descriptor35.2995
PaDEL3D RDF120eRadial distribution function - 120 / weighted by relative Sanderson electronegativitiesRDF descriptor27.7988
PaDEL3D RDF125eRadial distribution function - 125 / weighted by relative Sanderson electronegativitiesRDF descriptor26.1862
PaDEL3D RDF130eRadial distribution function - 130 / weighted by relative Sanderson electronegativitiesRDF descriptor20.9691
PaDEL3D RDF135eRadial distribution function - 135 / weighted by relative Sanderson electronegativitiesRDF descriptor20.3319
PaDEL3D RDF140eRadial distribution function - 140 / weighted by relative Sanderson electronegativitiesRDF descriptor12.4968
PaDEL3D RDF145eRadial distribution function - 145 / weighted by relative Sanderson electronegativitiesRDF descriptor7.9943
PaDEL3D RDF150eRadial distribution function - 150 / weighted by relative Sanderson electronegativitiesRDF descriptor9.3921
PaDEL3D RDF155eRadial distribution function - 155 / weighted by relative Sanderson electronegativitiesRDF descriptor7.7488
PaDEL3D RDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor7.4875
PaDEL3D RDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor28.6317
PaDEL3D RDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor3.919
PaDEL3D RDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor47.2025
PaDEL3D RDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor35.9597
PaDEL3D RDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor26.5546
PaDEL3D RDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor32.8615
PaDEL3D RDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor39.071
PaDEL3D RDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor39.7107
PaDEL3D RDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor26.1569
PaDEL3D RDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor24.4702
PaDEL3D RDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor21.3698
PaDEL3D RDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor27.0294
PaDEL3D RDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor20.8738
PaDEL3D RDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor17.2617
PaDEL3D RDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor14.0649
PaDEL3D RDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor17.7684
PaDEL3D RDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor17.9051
PaDEL3D RDF100pRadial distribution function - 100 / weighted by relative polarizabilitiesRDF descriptor14.3977
PaDEL3D RDF105pRadial distribution function - 105 / weighted by relative polarizabilitiesRDF descriptor9.6498
PaDEL3D RDF110pRadial distribution function - 110 / weighted by relative polarizabilitiesRDF descriptor13.3793
PaDEL3D RDF115pRadial distribution function - 115 / weighted by relative polarizabilitiesRDF descriptor13.9015
PaDEL3D RDF120pRadial distribution function - 120 / weighted by relative polarizabilitiesRDF descriptor10.0915
PaDEL3D RDF125pRadial distribution function - 125 / weighted by relative polarizabilitiesRDF descriptor7.8349
PaDEL3D RDF130pRadial distribution function - 130 / weighted by relative polarizabilitiesRDF descriptor8.3262
PaDEL3D RDF135pRadial distribution function - 135 / weighted by relative polarizabilitiesRDF descriptor7.2018
PaDEL3D RDF140pRadial distribution function - 140 / weighted by relative polarizabilitiesRDF descriptor4.1369
PaDEL3D RDF145pRadial distribution function - 145 / weighted by relative polarizabilitiesRDF descriptor2.392
PaDEL3D RDF150pRadial distribution function - 150 / weighted by relative polarizabilitiesRDF descriptor3.3241
PaDEL3D RDF155pRadial distribution function - 155 / weighted by relative polarizabilitiesRDF descriptor2.2486
PaDEL3D RDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor24.3049
PaDEL3D RDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor29.7234
PaDEL3D RDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor15.7066
PaDEL3D RDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor95.6632
PaDEL3D RDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor89.463
PaDEL3D RDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor86.2756
PaDEL3D RDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor97.8343
PaDEL3D RDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor111.8394
PaDEL3D RDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor125.9758
PaDEL3D RDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor88.1237
PaDEL3D RDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor90.9679
PaDEL3D RDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor80.5651
PaDEL3D RDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor92.4128
PaDEL3D RDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor65.494
PaDEL3D RDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor61.3152
PaDEL3D RDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor50.0525
PaDEL3D RDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor59.363
PaDEL3D RDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor58.9998
PaDEL3D RDF100iRadial distribution function - 100 / weighted by relative first ionization potentialRDF descriptor47.7216
PaDEL3D RDF105iRadial distribution function - 105 / weighted by relative first ionization potentialRDF descriptor42.4578
PaDEL3D RDF110iRadial distribution function - 110 / weighted by relative first ionization potentialRDF descriptor40.4892
PaDEL3D RDF115iRadial distribution function - 115 / weighted by relative first ionization potentialRDF descriptor45.785
PaDEL3D RDF120iRadial distribution function - 120 / weighted by relative first ionization potentialRDF descriptor36.8058
PaDEL3D RDF125iRadial distribution function - 125 / weighted by relative first ionization potentialRDF descriptor35.2193
PaDEL3D RDF130iRadial distribution function - 130 / weighted by relative first ionization potentialRDF descriptor26.0593
PaDEL3D RDF135iRadial distribution function - 135 / weighted by relative first ionization potentialRDF descriptor26.9838
PaDEL3D RDF140iRadial distribution function - 140 / weighted by relative first ionization potentialRDF descriptor16.7338
PaDEL3D RDF145iRadial distribution function - 145 / weighted by relative first ionization potentialRDF descriptor10.9013
PaDEL3D RDF150iRadial distribution function - 150 / weighted by relative first ionization potentialRDF descriptor12.3041
PaDEL3D RDF155iRadial distribution function - 155 / weighted by relative first ionization potentialRDF descriptor9.8592
PaDEL3D RDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor16.7962
PaDEL3D RDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor28.1557
PaDEL3D RDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor8.7767
PaDEL3D RDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor86.9011
PaDEL3D RDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor77.9553
PaDEL3D RDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor67.7932
PaDEL3D RDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor92.1373
PaDEL3D RDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor95.3875
PaDEL3D RDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor126.6439
PaDEL3D RDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor86.2747
PaDEL3D RDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor86.6109
PaDEL3D RDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor84.514
PaDEL3D RDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor109.7351
PaDEL3D RDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor64.4305
PaDEL3D RDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor45.0334
PaDEL3D RDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor68.8649
PaDEL3D RDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor42.8632
PaDEL3D RDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor52.9721
PaDEL3D RDF100sRadial distribution function - 100 / weighted by relative I-stateRDF descriptor38.1479
PaDEL3D RDF105sRadial distribution function - 105 / weighted by relative I-stateRDF descriptor34.0273
PaDEL3D RDF110sRadial distribution function - 110 / weighted by relative I-stateRDF descriptor27.0648
PaDEL3D RDF115sRadial distribution function - 115 / weighted by relative I-stateRDF descriptor43.5534
PaDEL3D RDF120sRadial distribution function - 120 / weighted by relative I-stateRDF descriptor28.1695
PaDEL3D RDF125sRadial distribution function - 125 / weighted by relative I-stateRDF descriptor24.3351
PaDEL3D RDF130sRadial distribution function - 130 / weighted by relative I-stateRDF descriptor33.0503
PaDEL3D RDF135sRadial distribution function - 135 / weighted by relative I-stateRDF descriptor21.8408
PaDEL3D RDF140sRadial distribution function - 140 / weighted by relative I-stateRDF descriptor13.6715
PaDEL3D RDF145sRadial distribution function - 145 / weighted by relative I-stateRDF descriptor10.0594
PaDEL3D RDF150sRadial distribution function - 150 / weighted by relative I-stateRDF descriptor11.5563
PaDEL3D RDF155sRadial distribution function - 155 / weighted by relative I-stateRDF descriptor9.6775
PaDEL3D L1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor22.8742
PaDEL3D L2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor3.1266
PaDEL3D L3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor2.6202
PaDEL3D P1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.7992
PaDEL3D P2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.1092
PaDEL3D E1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.5185
PaDEL3D E2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.4535
PaDEL3D E3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.4495
PaDEL3D TuT total size index / unweightedPaDEL WHIM descriptor28.621
PaDEL3D AuA total size index / unweightedPaDEL WHIM descriptor139.6448
PaDEL3D VuV total size index / unweightedPaDEL WHIM descriptor355.6558
PaDEL3D KuK global shape index / unweightedPaDEL WHIM descriptor0.6988
PaDEL3D DuD total accessibility index / unweightedPaDEL WHIM descriptor1.4215
PaDEL3D L1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor20.8955
PaDEL3D L2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.6454
PaDEL3D L3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.1769
PaDEL3D P1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.8125
PaDEL3D P2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.1029
PaDEL3D E1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.433
PaDEL3D E2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.3654
PaDEL3D E3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.2785
PaDEL3D TmT total size index / weighted by relative massPaDEL WHIM descriptor25.7178
PaDEL3D AmA total size index / weighted by relative massPaDEL WHIM descriptor106.5227
PaDEL3D VmV total size index / weighted by relative massPaDEL WHIM descriptor252.5721
PaDEL3D KmK global shape index / weighted by relative massPaDEL WHIM descriptor0.7187
PaDEL3D DmD total accessibility index / weighted by relative massPaDEL WHIM descriptor1.0769
PaDEL3D L1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor21.3911
PaDEL3D L2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.6088
PaDEL3D L3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.2156
PaDEL3D P1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.816
PaDEL3D P2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.0995
PaDEL3D E1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.4536
PaDEL3D E2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.3117
PaDEL3D E3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.3154
PaDEL3D TvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor26.2155
PaDEL3D AvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor108.9784
PaDEL3D VvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor258.8333
PaDEL3D KvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.724
PaDEL3D DvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.0807
PaDEL3D L1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor22.8165
PaDEL3D L2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor3.1223
PaDEL3D L3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.6729
PaDEL3D P1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.7975
PaDEL3D P2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.1091
PaDEL3D E1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.516
PaDEL3D E2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.4498
PaDEL3D E3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.4636
PaDEL3D TeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor28.6117
PaDEL3D AeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor140.5732
PaDEL3D VeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor359.6063
PaDEL3D KeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.6962
PaDEL3D DeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.4294
PaDEL3D L1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor21.7321
PaDEL3D L2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.7015
PaDEL3D L3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.2262
PaDEL3D P1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.8152
PaDEL3D P2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.1013
PaDEL3D E1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.4681
PaDEL3D E2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.3355
PaDEL3D E3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.3245
PaDEL3D TpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor26.6598
PaDEL3D ApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor113.1044
PaDEL3D VpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor270.4651
PaDEL3D KpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.7227
PaDEL3D DpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.1281
PaDEL3D L1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor23.0951
PaDEL3D L2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor3.2096
PaDEL3D L3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.7016
PaDEL3D P1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.7962
PaDEL3D P2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.1107
PaDEL3D E1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.5286
PaDEL3D E2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.4784
PaDEL3D E3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.4777
PaDEL3D TiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor29.0063
PaDEL3D AiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor145.191
PaDEL3D ViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor374.4564
PaDEL3D KiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.6943
PaDEL3D DiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.4847
PaDEL3D L1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor22.8038
PaDEL3D L2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor3.1432
PaDEL3D L3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.695
PaDEL3D P1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.7962
PaDEL3D P2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.1097
PaDEL3D E1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.5154
PaDEL3D E2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.4564
PaDEL3D E3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.4715
PaDEL3D TsT total size index / weighted by relative I-statePaDEL WHIM descriptor28.642
PaDEL3D As_descriptorA total size index / weighted by relative I-statePaDEL WHIM descriptor141.6039
PaDEL3D VsV total size index / weighted by relative I-statePaDEL WHIM descriptor363.4153
PaDEL3D KsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.6942
PaDEL3D DsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.4433




Designed by R.P. Vivek-Ananth, M Karthikeyan and Ajaya Kumar Sahoo