Secondary metabolite: Fomlactone A



Fomlactone A
Summary
Molecular formula: C33H50O5
SMILES: CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2C[C@H]2O[C@]3(OC(=O)[C@H]([C@@H]3C)C)C[C@H]([C@@H]3[C@@]2([C@@]1(C)CC3)C)C)C
InChI: InChI=1S/C33H50O5/c1-18-17-33(20(3)19(2)28(35)38-33)37-27-16-24-23(31(8)15-12-22(18)32(27,31)9)10-11-25-29(5,6)26(36-21(4)34)13-14-30(24,25)7/h18-20,22,25-27H,10-17H2,1-9H3/t18-,19+,20+,22-,25+,26-,27-,30-,31+,32+,33+/m1/s1
InChIKey: SGSMRLJTYJLFMA-FPOLEOGZSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules
Class: Steroids and steroid derivatives
Sub class: Steroid lactones
Synonymous chemical names:
fomlactone a
Chemical structure download



Fomlactone A
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 526.76
Log P RDKit 7.23
Topological polar surface area (Å2) RDKit 61.83
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 33
Number of heavy atoms RDKit 38
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 11
Stereochemical complexity RDKit 0.33
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 29
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.88
Shape complexity RDKit 0.88
Number of rotatable bonds SwissADME 2
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 6
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 6
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 4
Number of Smallest Set of Smallest Rings (SSSR) RDKit 6



Fomlactone A
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 4
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 0.27



Fomlactone A
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -4.23
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No



Fomlactone A
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 descriptor0
PaDEL2D ALogPGhose-Crippen LogKowALOGP descriptor2.525
PaDEL2D ALogp2Square of ALogPALOGP descriptor6.3756
PaDEL2D AMRMolar refractivityALOGP descriptor144.1001
PaDEL2D apolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor95.4296
PaDEL2D naAromAtomNumber of aromatic atomsAromatic Atoms Count descriptor0
PaDEL2D nAromBondNumber of aromatic bondsAromatic Bonds Count descriptor0
PaDEL2D nAtomNumber of atomsAtom Count descriptor88
PaDEL2D nHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor38
PaDEL2D nHNumber of hydrogen atomsAtom Count descriptor50
PaDEL2D nBNumber of boron atomsAtom Count descriptor0
PaDEL2D nCNumber of carbon atomsAtom Count descriptor33
PaDEL2D nNNumber of nitrogen atomsAtom Count descriptor0
PaDEL2D nONumber of oxygen atomsAtom Count descriptor5
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 descriptor6091.3592
PaDEL2D ATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor7191.9105
PaDEL2D ATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor12597.6241
PaDEL2D ATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor16586.0614
PaDEL2D ATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor17267.4913
PaDEL2D ATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor15724.8892
PaDEL2D ATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor13908.1074
PaDEL2D ATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor13043.9411
PaDEL2D ATS8mBroto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor11178.0457
PaDEL2D ATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor16612.1989
PaDEL2D ATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor22981.7584
PaDEL2D ATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor39470.838
PaDEL2D ATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor56418.9224
PaDEL2D ATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor66103.6444
PaDEL2D ATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor65102.2769
PaDEL2D ATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor57906.9804
PaDEL2D ATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor52102.5661
PaDEL2D ATS8vBroto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor46473.7709
PaDEL2D ATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor651.5188
PaDEL2D ATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor700.0707
PaDEL2D ATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor1414.6161
PaDEL2D ATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor2175.8052
PaDEL2D ATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor3070.0833
PaDEL2D ATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor3575.0033
PaDEL2D ATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor3382.2408
PaDEL2D ATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor2915.1792
PaDEL2D ATS8eBroto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor2651.2598
PaDEL2D ATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor117.4804
PaDEL2D ATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor164.0034
PaDEL2D ATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor286.0342
PaDEL2D ATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor417.8138
PaDEL2D ATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor518.7889
PaDEL2D ATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor536.2461
PaDEL2D ATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor481.6021
PaDEL2D ATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor427.7085
PaDEL2D ATS8pBroto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor384.4008
PaDEL2D ATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor14357.3528
PaDEL2D ATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor13320.6765
PaDEL2D ATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor28663.3859
PaDEL2D ATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor43934.8953
PaDEL2D ATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor64668.6924
PaDEL2D ATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor79354.2177
PaDEL2D ATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor76409.7687
PaDEL2D ATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor65536.3741
PaDEL2D ATS8iBroto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor58817.8032
PaDEL2D ATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor270.1181
PaDEL2D ATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor215.9097
PaDEL2D ATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor421.3403
PaDEL2D ATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor635.5833
PaDEL2D ATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor858.3611
PaDEL2D ATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor921.25
PaDEL2D ATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor869.1597
PaDEL2D ATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor765.4792
PaDEL2D ATS8sBroto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor728.125
PaDEL2D AATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor69.22
PaDEL2D AATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor77.3324
PaDEL2D AATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor66.6541
PaDEL2D AATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor57.3912
PaDEL2D AATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor41.8099
PaDEL2D AATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor32.0263
PaDEL2D AATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor29.8457
PaDEL2D AATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor32.4476
PaDEL2D AATS8mAverage Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor30.8786
PaDEL2D AATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor188.775
PaDEL2D AATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor247.1157
PaDEL2D AATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor208.8404
PaDEL2D AATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor195.2212
PaDEL2D AATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor160.0573
PaDEL2D AATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor132.5912
PaDEL2D AATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor124.2639
PaDEL2D AATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor129.6084
PaDEL2D AATS8vAverage Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor128.3806
PaDEL2D AATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.4036
PaDEL2D AATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.5276
PaDEL2D AATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.4847
PaDEL2D AATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.5287
PaDEL2D AATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.4336
PaDEL2D AATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.2811
PaDEL2D AATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.258
PaDEL2D AATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.2517
PaDEL2D AATS8eAverage Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.3239
PaDEL2D AATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.335
PaDEL2D AATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.7635
PaDEL2D AATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.5134
PaDEL2D AATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.4457
PaDEL2D AATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.2561
PaDEL2D AATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.0922
PaDEL2D AATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.0335
PaDEL2D AATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.064
PaDEL2D AATS8pAverage Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor1.0619
PaDEL2D AATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor163.1517
PaDEL2D AATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor143.2331
PaDEL2D AATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor151.6581
PaDEL2D AATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor152.0239
PaDEL2D AATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor156.5828
PaDEL2D AATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor161.6176
PaDEL2D AATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor163.9695
PaDEL2D AATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor163.0258
PaDEL2D AATS8iAverage Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor162.4801
PaDEL2D AATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor3.0695
PaDEL2D AATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor2.3216
PaDEL2D AATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor2.2293
PaDEL2D AATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor2.1993
PaDEL2D AATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor2.0784
PaDEL2D AATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.8763
PaDEL2D AATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1.8651
PaDEL2D AATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor1.9042
PaDEL2D AATS8sAverage Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor2.0114
PaDEL2D ATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.7116
PaDEL2D ATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.4536
PaDEL2D ATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.2941
PaDEL2D ATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.1568
PaDEL2D ATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.02
PaDEL2D ATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.0047
PaDEL2D ATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.0829
PaDEL2D ATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.0403
PaDEL2D ATSC8cCentered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.0397
PaDEL2D ATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor2938.2457
PaDEL2D ATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor253.5944
PaDEL2D ATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor1594.754
PaDEL2D ATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-505.4211
PaDEL2D ATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-2498.6833
PaDEL2D ATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-1080.4496
PaDEL2D ATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor155.007
PaDEL2D ATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor619.344
PaDEL2D ATSC8mCentered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor-1130.9128
PaDEL2D ATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor4522.7963
PaDEL2D ATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor236.3943
PaDEL2D ATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor2013.3247
PaDEL2D ATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-587.1389
PaDEL2D ATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-3492.8911
PaDEL2D ATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-1678.8506
PaDEL2D ATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor562.4186
PaDEL2D ATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor745.5594
PaDEL2D ATSC8vCentered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-1641.1264
PaDEL2D ATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor5.1946
PaDEL2D ATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.1043
PaDEL2D ATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor3.0901
PaDEL2D ATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.3835
PaDEL2D ATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.8006
PaDEL2D ATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.2689
PaDEL2D ATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.0032
PaDEL2D ATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.1346
PaDEL2D ATSC8eCentered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.6647
PaDEL2D ATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor20.3351
PaDEL2D ATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.3051
PaDEL2D ATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor7.7718
PaDEL2D ATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-2.3511
PaDEL2D ATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-12.6684
PaDEL2D ATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-7.1456
PaDEL2D ATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor2.7021
PaDEL2D ATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.7863
PaDEL2D ATSC8pCentered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-6.0988
PaDEL2D ATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor112.9288
PaDEL2D ATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.3496
PaDEL2D ATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor41.3962
PaDEL2D ATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-12.9145
PaDEL2D ATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-64.2269
PaDEL2D ATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-38.6944
PaDEL2D ATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor14.5052
PaDEL2D ATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor6.832
PaDEL2D ATSC8iCentered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-31.1486
PaDEL2D ATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor87.5548
PaDEL2D ATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-5.0121
PaDEL2D ATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor35.8922
PaDEL2D ATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-11.2375
PaDEL2D ATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-13.1256
PaDEL2D ATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-8.1913
PaDEL2D ATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-18.8841
PaDEL2D ATSC7sCentered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor4.1635
PaDEL2D ATSC8sCentered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor-16.6704
PaDEL2D AATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.0081
PaDEL2D AATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.0049
PaDEL2D AATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.0016
PaDEL2D AATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.0005
PaDEL2D AATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.0
PaDEL2D AATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.0
PaDEL2D AATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.0002
PaDEL2D AATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.0001
PaDEL2D AATSC8cAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.0001
PaDEL2D AATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor33.3892
PaDEL2D AATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor2.7268
PaDEL2D AATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor8.4379
PaDEL2D AATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-1.7489
PaDEL2D AATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-6.0501
PaDEL2D AATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-2.2005
PaDEL2D AATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.3326
PaDEL2D AATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor1.5407
PaDEL2D AATSC8mAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor-3.1241
PaDEL2D AATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor51.3954
PaDEL2D AATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor2.5419
PaDEL2D AATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor10.6525
PaDEL2D AATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-2.0316
PaDEL2D AATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-8.4574
PaDEL2D AATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-3.4192
PaDEL2D AATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor1.2069
PaDEL2D AATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor1.8546
PaDEL2D AATSC8vAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-4.5335
PaDEL2D AATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.059
PaDEL2D AATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0011
PaDEL2D AATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0163
PaDEL2D AATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0048
PaDEL2D AATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0044
PaDEL2D AATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0026
PaDEL2D AATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0022
PaDEL2D AATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0003
PaDEL2D AATSC8eAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0018
PaDEL2D AATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.2311
PaDEL2D AATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.0033
PaDEL2D AATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.0411
PaDEL2D AATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.0081
PaDEL2D AATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.0307
PaDEL2D AATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.0146
PaDEL2D AATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.0058
PaDEL2D AATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.0044
PaDEL2D AATSC8pAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-0.0168
PaDEL2D AATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.2833
PaDEL2D AATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.0038
PaDEL2D AATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.219
PaDEL2D AATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.0447
PaDEL2D AATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.1555
PaDEL2D AATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.0788
PaDEL2D AATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.0311
PaDEL2D AATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.017
PaDEL2D AATSC8iAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.086
PaDEL2D AATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor0.9949
PaDEL2D AATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.0539
PaDEL2D AATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.1899
PaDEL2D AATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.0389
PaDEL2D AATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.0318
PaDEL2D AATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.0167
PaDEL2D AATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-0.0405
PaDEL2D AATSC7sAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.0104
PaDEL2D AATSC8sAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor-0.0461
PaDEL2D MATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.6031
PaDEL2D MATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.1924
PaDEL2D MATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.0671
PaDEL2D MATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.006
PaDEL2D MATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.0012
PaDEL2D MATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.022
PaDEL2D MATS7cMoran autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.0124
PaDEL2D MATS8cMoran autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.0136
PaDEL2D MATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.0817
PaDEL2D MATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.2527
PaDEL2D MATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.0524
PaDEL2D MATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.1812
PaDEL2D MATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.0659
PaDEL2D MATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.01
PaDEL2D MATS7mMoran autocorrelation - lag 7 / weighted by massAuto correlation descriptor0.0461
PaDEL2D MATS8mMoran autocorrelation - lag 8 / weighted by massAuto correlation descriptor-0.0936
PaDEL2D MATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.0495
PaDEL2D MATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.2073
PaDEL2D MATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.0395
PaDEL2D MATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.1646
PaDEL2D MATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.0665
PaDEL2D MATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.0235
PaDEL2D MATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor0.0361
PaDEL2D MATS8vMoran autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-0.0882
PaDEL2D MATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.019
PaDEL2D MATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.277
PaDEL2D MATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0811
PaDEL2D MATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0739
PaDEL2D MATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0438
PaDEL2D MATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0365
PaDEL2D MATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0057
PaDEL2D MATS8eMoran autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0311
PaDEL2D MATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.0142
PaDEL2D MATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.178
PaDEL2D MATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.0352
PaDEL2D MATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.1327
PaDEL2D MATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.063
PaDEL2D MATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.0251
PaDEL2D MATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.0192
PaDEL2D MATS8pMoran autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-0.0729
PaDEL2D MATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.0029
PaDEL2D MATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.1707
PaDEL2D MATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.0348
PaDEL2D MATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.1212
PaDEL2D MATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.0614
PaDEL2D MATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.0243
PaDEL2D MATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.0132
PaDEL2D MATS8iMoran autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.0671
PaDEL2D MATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.0542
PaDEL2D MATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.1909
PaDEL2D MATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.0391
PaDEL2D MATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.0319
PaDEL2D MATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.0168
PaDEL2D MATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-0.0407
PaDEL2D MATS7sMoran autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.0104
PaDEL2D MATS8sMoran autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor-0.0463
PaDEL2D GATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.6177
PaDEL2D GATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.8275
PaDEL2D GATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor1.2352
PaDEL2D GATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor1.0665
PaDEL2D GATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.8543
PaDEL2D GATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.8535
PaDEL2D GATS7cGeary autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.8059
PaDEL2D GATS8cGeary autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.8999
PaDEL2D GATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.9839
PaDEL2D GATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.7899
PaDEL2D GATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor1.1166
PaDEL2D GATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor1.2055
PaDEL2D GATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor1.0302
PaDEL2D GATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.9454
PaDEL2D GATS7mGeary autocorrelation - lag 7 / weighted by massAuto correlation descriptor0.9067
PaDEL2D GATS8mGeary autocorrelation - lag 8 / weighted by massAuto correlation descriptor1.0736
PaDEL2D GATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.1926
PaDEL2D GATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.9231
PaDEL2D GATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.1518
PaDEL2D GATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.2168
PaDEL2D GATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1.0627
PaDEL2D GATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.9434
PaDEL2D GATS7vGeary autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor0.9452
PaDEL2D GATS8vGeary autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor1.0675
PaDEL2D GATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.7007
PaDEL2D GATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.6203
PaDEL2D GATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.165
PaDEL2D GATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.0979
PaDEL2D GATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.8699
PaDEL2D GATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.891
PaDEL2D GATS7eGeary autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.8032
PaDEL2D GATS8eGeary autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.9988
PaDEL2D GATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.2961
PaDEL2D GATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.9912
PaDEL2D GATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.1867
PaDEL2D GATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.2057
PaDEL2D GATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.0578
PaDEL2D GATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.9321
PaDEL2D GATS7pGeary autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.955
PaDEL2D GATS8pGeary autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor1.0494
PaDEL2D GATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.3164
PaDEL2D GATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.005
PaDEL2D GATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.1975
PaDEL2D GATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor1.1997
PaDEL2D GATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor1.052
PaDEL2D GATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.9275
PaDEL2D GATS7iGeary autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.9548
PaDEL2D GATS8iGeary autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor1.0425
PaDEL2D GATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.6413
PaDEL2D GATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.4232
PaDEL2D GATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.801
PaDEL2D GATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.7383
PaDEL2D GATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.7048
PaDEL2D GATS6sGeary autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.8751
PaDEL2D GATS7sGeary autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.8183
PaDEL2D GATS8sGeary autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor1.016
PaDEL2D SpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor389.157
PaDEL2D SpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor194.7342
PaDEL2D SpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor280.7079
PaDEL2D SpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor390.1439
PaDEL2D SpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor10.2669
PaDEL2D EE_DzZEstrada-like index from Barysz matrix / weighted by atomic number (ln(1+x))Barysz Matrix descriptor194.7342
PaDEL2D SM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.25
PaDEL2D VE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.2123
PaDEL2D VE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.0056
PaDEL2D VE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-5.8893
PaDEL2D VR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor501.6941
PaDEL2D VR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor13.2025
PaDEL2D VR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor23.6284
PaDEL2D SpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor389.2348
PaDEL2D SpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor194.7714
PaDEL2D SpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor280.7607
PaDEL2D SpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor390.2187
PaDEL2D SpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor10.2689
PaDEL2D EE_DzmEstrada-like index from Barysz matrix / weighted by mass (ln(1+x))Barysz Matrix descriptor194.7714
PaDEL2D SM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor1.2463
PaDEL2D VE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.2122
PaDEL2D VE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.0056
PaDEL2D VE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-5.8914
PaDEL2D VR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor501.6111
PaDEL2D VR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor13.2003
PaDEL2D VR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor23.6277
PaDEL2D SpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor460.5961
PaDEL2D SpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor228.6085
PaDEL2D SpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor329.6993
PaDEL2D SpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor459.1261
PaDEL2D SpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor12.0823
PaDEL2D EE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumes (ln(1+x))Barysz Matrix descriptor228.6085
PaDEL2D SM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-1.995
PaDEL2D VE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.0868
PaDEL2D VE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.0023
PaDEL2D VE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-9.2869
PaDEL2D VR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor714.7196
PaDEL2D VR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor18.8084
PaDEL2D VR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor24.9732
PaDEL2D SpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor389.3164
PaDEL2D SpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor194.8104
PaDEL2D SpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor280.816
PaDEL2D SpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor390.2973
PaDEL2D SpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor10.271
PaDEL2D EE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativities (ln(1+x))Barysz Matrix descriptor194.8104
PaDEL2D SM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.2425
PaDEL2D VE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.212
PaDEL2D VE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.0056
PaDEL2D VE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-5.8936
PaDEL2D VR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor501.5247
PaDEL2D VR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor13.198
PaDEL2D VR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor23.6271
PaDEL2D SpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor542.6748
PaDEL2D SpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor265.857
PaDEL2D SpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor385.3244
PaDEL2D SpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor539.235
PaDEL2D SpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor14.1904
PaDEL2D EE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilities (ln(1+x))Barysz Matrix descriptor265.857
PaDEL2D SM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-5.4115
PaDEL2D VE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.0663
PaDEL2D VE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.0017
PaDEL2D VE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-10.3088
PaDEL2D VR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor644.7865
PaDEL2D VR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor16.9681
PaDEL2D VR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor24.5819
PaDEL2D SpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor397.3351
PaDEL2D SpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor198.6401
PaDEL2D SpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor286.2642
PaDEL2D SpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor398.0185
PaDEL2D SpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor10.4742
PaDEL2D EE_DziEstrada-like index from Barysz matrix / weighted by first ionization potential (ln(1+x))Barysz Matrix descriptor198.6401
PaDEL2D SM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.8657
PaDEL2D VE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.1996
PaDEL2D VE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.0053
PaDEL2D VE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-6.1229
PaDEL2D VR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor496.2828
PaDEL2D VR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor13.0601
PaDEL2D VR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor23.5872
PaDEL2D SpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor446.3119
PaDEL2D SpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor220.4569
PaDEL2D SpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor316.8221
PaDEL2D SpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor447.4921
PaDEL2D SpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor11.7761
PaDEL2D EE_DzsEstrada-like index from Barysz matrix / weighted by I-state (ln(1+x))Barysz Matrix descriptor220.4569
PaDEL2D SM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.1752
PaDEL2D VE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.182
PaDEL2D VE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.0048
PaDEL2D VE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-6.4737
PaDEL2D VR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor609.0095
PaDEL2D VR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor16.0266
PaDEL2D VR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor24.365
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 descriptor15.999
PaDEL2D BCUTc_1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.3444
PaDEL2D BCUTc_1hnlow highest partial charge weighted BCUTS BCUT descriptor0.3021
PaDEL2D BCUTp_1lnhigh lowest polarizability weighted BCUTS BCUT descriptor4.1983
PaDEL2D BCUTp_1hnlow highest polarizability weighted BCUTS BCUT descriptor14.0106
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 descriptor93.0
PaDEL2D nBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor90.0
PaDEL2D nBondsS2Total number of single bonds (including bonds to hydrogens, excluding aromatic bonds)PaDEL Bond Count descriptor90.0
PaDEL2D nBondsS3Total number of single bonds (excluding bonds to hydrogens and aromatic bonds)PaDEL Bond Count descriptor40.0
PaDEL2D nBondsDNumber of double bondsPaDEL Bond Count descriptor3.0
PaDEL2D nBondsD2Total number of double bonds (excluding bonds to aromatic bonds)PaDEL Bond Count descriptor3.0
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 descriptor3.0
PaDEL2D bpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor62.3243
PaDEL2D SpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor4.0071
PaDEL2D SpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.8312
PaDEL2D SpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor3.7282
PaDEL2D SpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor3.4895
PaDEL2D SpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor3.3276
PaDEL2D SpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor3.2225
PaDEL2D SpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor3.1332
PaDEL2D SpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor3.0955
PaDEL2D SpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor2.1269
PaDEL2D SpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.9352
PaDEL2D SpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.8914
PaDEL2D SpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.7995
PaDEL2D SpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.6482
PaDEL2D SpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor1.6309
PaDEL2D SpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor1.5965
PaDEL2D SpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor1.5443
PaDEL2D SpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor4.005
PaDEL2D SpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.8052
PaDEL2D SpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.681
PaDEL2D SpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.451
PaDEL2D SpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.2561
PaDEL2D SpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.2039
PaDEL2D SpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.129
PaDEL2D SpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.0995
PaDEL2D SpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.102
PaDEL2D SpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.9031
PaDEL2D SpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.8628
PaDEL2D SpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.7573
PaDEL2D SpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.633
PaDEL2D SpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.609
PaDEL2D SpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.5506
PaDEL2D SpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.5006
PaDEL2D SpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor4.0633
PaDEL2D SpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.8996
PaDEL2D SpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.7972
PaDEL2D SpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.5722
PaDEL2D SpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.4286
PaDEL2D SpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.3544
PaDEL2D SpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.2832
PaDEL2D SpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.2603
PaDEL2D SpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.0161
PaDEL2D SpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.7841
PaDEL2D SpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.7151
PaDEL2D SpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.5964
PaDEL2D SpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.4268
PaDEL2D SpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.4051
PaDEL2D SpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.3273
PaDEL2D SpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.2709
PaDEL2D SpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor4.0099
PaDEL2D SpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.8088
PaDEL2D SpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.6734
PaDEL2D SpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.4563
PaDEL2D SpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.2592
PaDEL2D SpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.2046
PaDEL2D SpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.1347
PaDEL2D SpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.1126
PaDEL2D SpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.0872
PaDEL2D SpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.888
PaDEL2D SpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.8452
PaDEL2D SpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.7355
PaDEL2D SpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.6499
PaDEL2D SpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.6071
PaDEL2D SpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.5163
PaDEL2D SpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.4622
PaDEL2D SpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor4.0845
PaDEL2D SpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.9225
PaDEL2D SpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.8157
PaDEL2D SpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.6013
PaDEL2D SpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.4587
PaDEL2D SpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.4075
PaDEL2D SpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.3437
PaDEL2D SpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.3205
PaDEL2D SpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.9944
PaDEL2D SpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.7549
PaDEL2D SpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.681
PaDEL2D SpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.5567
PaDEL2D SpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.4038
PaDEL2D SpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.3672
PaDEL2D SpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.2785
PaDEL2D SpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.2168
PaDEL2D SpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor5.1049
PaDEL2D SpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor5.1041
PaDEL2D SpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor4.004
PaDEL2D SpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor3.8283
PaDEL2D SpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor3.6835
PaDEL2D SpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor3.4922
PaDEL2D SpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor3.3021
PaDEL2D SpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor3.2964
PaDEL2D SpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor2.1071
PaDEL2D SpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.8988
PaDEL2D SpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.8087
PaDEL2D SpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor1.6763
PaDEL2D SpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor1.473
PaDEL2D SpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor1.455
PaDEL2D SpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor1.4039
PaDEL2D SpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor1.1927
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 descriptor0
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 descriptor9
PaDEL2D C2SP3Singly bound carbon bound to two other carbons PaDEL Carbon Types descriptor11
PaDEL2D C3SP3Singly bound carbon bound to three other carbons PaDEL Carbon Types descriptor5
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 descriptor0.1402
PaDEL2D SCH_6Simple chain, order 6ChiChain descriptor0.6935
PaDEL2D SCH_7Simple chain, order 7ChiChain descriptor1.7094
PaDEL2D VCH_3Valence chain, order 3ChiChain descriptor0.0
PaDEL2D VCH_4Valence chain, order 4ChiChain descriptor0.0
PaDEL2D VCH_5Valence chain, order 5ChiChain descriptor0.1062
PaDEL2D VCH_6Valence chain, order 6ChiChain descriptor0.4869
PaDEL2D VCH_7Valence chain, order 7ChiChain descriptor1.1633
PaDEL2D SC_3Simple cluster, order 3ChiCluster descriptor5.3623
PaDEL2D SC_4Simple cluster, order 4ChiCluster descriptor0.572
PaDEL2D SC_5Simple cluster, order 5ChiCluster descriptor2.6823
PaDEL2D SC_6Simple cluster, order 6ChiCluster descriptor0.7012
PaDEL2D VC_3Valence cluster, order 3ChiCluster descriptor4.1811
PaDEL2D VC_4Valence cluster, order 4ChiCluster descriptor0.4745
PaDEL2D VC_5Valence cluster, order 5ChiCluster descriptor2.0514
PaDEL2D VC_6Valence cluster, order 6ChiCluster descriptor0.5498
PaDEL2D SPC_4Simple path cluster, order 4ChiPathCluster descriptor13.8922
PaDEL2D SPC_5Simple path cluster, order 5ChiPathCluster descriptor24.7515
PaDEL2D SPC_6Simple path cluster, order 6ChiPathCluster descriptor38.6249
PaDEL2D VPC_4Valence path cluster, order 4ChiPathCluster descriptor10.7324
PaDEL2D VPC_5Valence path cluster, order 5ChiPathCluster descriptor18.3006
PaDEL2D VPC_6Valence path cluster, order 6ChiPathCluster descriptor26.5401
PaDEL2D SP_0Simple path, order 0PaDEL ChiPath descriptor27.629
PaDEL2D SP_1Simple path, order 1PaDEL ChiPath descriptor17.6153
PaDEL2D SP_2Simple path, order 2PaDEL ChiPath descriptor18.8903
PaDEL2D SP_3Simple path, order 3PaDEL ChiPath descriptor17.2623
PaDEL2D SP_4Simple path, order 4PaDEL ChiPath descriptor14.9888
PaDEL2D SP_5Simple path, order 5PaDEL ChiPath descriptor12.3324
PaDEL2D SP_6Simple path, order 6PaDEL ChiPath descriptor9.6913
PaDEL2D SP_7Simple path, order 7PaDEL ChiPath descriptor8.1352
PaDEL2D ASP_0Average simple path, order 0PaDEL ChiPath descriptor0.7271
PaDEL2D ASP_1Average simple path, order 1PaDEL ChiPath descriptor0.4097
PaDEL2D ASP_2Average simple path, order 2PaDEL ChiPath descriptor0.2553
PaDEL2D ASP_3Average simple path, order 3PaDEL ChiPath descriptor0.1528
PaDEL2D ASP_4Average simple path, order 4PaDEL ChiPath descriptor0.0914
PaDEL2D ASP_5Average simple path, order 5PaDEL ChiPath descriptor0.0548
PaDEL2D ASP_6Average simple path, order 6PaDEL ChiPath descriptor0.0323
PaDEL2D ASP_7Average simple path, order 7PaDEL ChiPath descriptor0.0197
PaDEL2D VP_0Valence path, order 0PaDEL ChiPath descriptor25.2395
PaDEL2D VP_1Valence path, order 1PaDEL ChiPath descriptor15.4246
PaDEL2D VP_2Valence path, order 2PaDEL ChiPath descriptor15.4862
PaDEL2D VP_3Valence path, order 3PaDEL ChiPath descriptor13.8308
PaDEL2D VP_4Valence path, order 4PaDEL ChiPath descriptor11.3449
PaDEL2D VP_5Valence path, order 5PaDEL ChiPath descriptor8.6155
PaDEL2D VP_6Valence path, order 6PaDEL ChiPath descriptor6.6576
PaDEL2D VP_7Valence path, order 7PaDEL ChiPath descriptor5.2292
PaDEL2D AVP_0Average valence path, order 0PaDEL ChiPath descriptor0.6642
PaDEL2D AVP_1Average valence path, order 1PaDEL ChiPath descriptor0.3587
PaDEL2D AVP_2Average valence path, order 2PaDEL ChiPath descriptor0.2093
PaDEL2D AVP_3Average valence path, order 3PaDEL ChiPath descriptor0.1224
PaDEL2D AVP_4Average valence path, order 4PaDEL ChiPath descriptor0.0692
PaDEL2D AVP_5Average valence path, order 5PaDEL ChiPath descriptor0.0383
PaDEL2D AVP_6Average valence path, order 6PaDEL ChiPath descriptor0.0222
PaDEL2D AVP_7Average valence path, order 7PaDEL ChiPath descriptor0.0126
PaDEL2D SvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor50.1197
PaDEL2D SseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor86.8492
PaDEL2D SpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor82.8824
PaDEL2D SareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor84.0
PaDEL2D SpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor55.3651
PaDEL2D SiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor670.4205
PaDEL2D MvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.5695
PaDEL2D MseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor0.9869
PaDEL2D MpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor0.9418
PaDEL2D MareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor0.9545
PaDEL2D MpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.6291
PaDEL2D MiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.6184
PaDEL2D CrippenLogPCrippen's LogPCrippen descriptor7.3877
PaDEL2D CrippenMRCrippen's molar refractivityCrippen descriptor148.759
PaDEL2D SpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor695.105
PaDEL2D SpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor845.9166
PaDEL2D SpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor1396.8432
PaDEL2D SpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor36.759
PaDEL2D EE_DtEstrada-like index from detour matrixDetour Matrix descriptor695.105
PaDEL2D VE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0118
PaDEL2D VE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0003
PaDEL2D VE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-16.8558
PaDEL2D VR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor529.3105
PaDEL2D VR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor13.9292
PaDEL2D VR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor23.832
PaDEL2D ECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor906
PaDEL2D nHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.0
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 descriptor5.0
PaDEL2D nwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor4.0
PaDEL2D nHBint2Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor0.0
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 descriptor0.0
PaDEL2D nHBint6Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptor0.0
PaDEL2D nHBint7Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptor0.0
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 descriptor0.0
PaDEL2D nHBint10Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type descriptor0.0
PaDEL2D nHsOHCount of atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.0
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 descriptor23.0
PaDEL2D nHCsatuCount of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor4.0
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 descriptor9.0
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 descriptor8.0
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 descriptor7.0
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 descriptor4.0
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 descriptor5.0
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 descriptor0.0
PaDEL2D ndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptor2.0
PaDEL2D nssOCount of atom-type E-State: -O-Electrotopological State Atom Type descriptor3.0
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 descriptor0.0
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 descriptor44.2151
PaDEL2D SwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor3.0796
PaDEL2D SHBint2Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2Electrotopological State Atom Type descriptor0.0
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 descriptor0.0
PaDEL2D SHBint6Sum of E-State descriptors of strength for potential hydrogen bonds of path length 6Electrotopological State Atom Type descriptor0.0
PaDEL2D SHBint7Sum of E-State descriptors of strength for potential hydrogen bonds of path length 7Electrotopological State Atom Type descriptor0.0
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 descriptor0.0
PaDEL2D SHBint10Sum of E-State descriptors of strength for potential hydrogen bonds of path length 10Electrotopological State Atom Type descriptor0.0
PaDEL2D SHsOHSum of atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.0
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 descriptor9.9003
PaDEL2D SHCsatuSum of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor2.0546
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 descriptor20.3346
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 descriptor8.434
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 descriptor1.3907
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 descriptor3.0796
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-0.7039
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 descriptor0.0
PaDEL2D SdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptor24.7976
PaDEL2D SssOSum of atom-type E-State: -O-Electrotopological State Atom Type descriptor19.4174
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 descriptor0.0
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 descriptor5.9026
PaDEL2D minwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor-0.1657
PaDEL2D minHBint2Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor0.0
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 descriptor0.0
PaDEL2D minHBint6Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptor0.0
PaDEL2D minHBint7Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptor0.0
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 descriptor0.0
PaDEL2D minHBint10Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type descriptor0.0
PaDEL2D minHsOHMinimum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.0
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 descriptor0.3388
PaDEL2D minHCsatuMinimum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.4017
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 descriptor1.5443
PaDEL2D mindCH2Minimum atom-type E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D minssCH2Minimum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor0.8043
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-0.1328
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-0.1657
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-0.8114
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 descriptor0.0
PaDEL2D mindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptor11.9599
PaDEL2D minssOMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptor5.9026
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 descriptor0.0
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 descriptor12.8377
PaDEL2D maxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.7184
PaDEL2D maxHBint2Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor0.0
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 descriptor0.0
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 descriptor0.0
PaDEL2D maxHsOHMaximum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.0
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 descriptor0.6318
PaDEL2D maxHCsatuMaximum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.5988
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 descriptor2.5502
PaDEL2D maxdCH2Maximum atom-type E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssCH2Maximum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor1.2212
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 descriptor0.5643
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 descriptor1.7184
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 descriptor0.0953
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 descriptor0.0
PaDEL2D maxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptor12.8377
PaDEL2D maxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptor7.2893
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 descriptor76.75
PaDEL2D meanIMean intrinsic state values IElectrotopological State Atom Type descriptor2.0197
PaDEL2D hmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.6436
PaDEL2D gmaxMaximum E-StateElectrotopological State Atom Type descriptor12.8377
PaDEL2D hminMinimum H E-StateElectrotopological State Atom Type descriptor-0.9061
PaDEL2D gminMinimum E-StateElectrotopological State Atom Type descriptor-0.8114
PaDEL2D LipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor12.8341
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 descriptor2.0614
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 descriptor5.8377
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 descriptor45.1141
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 descriptor2.0614
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 descriptor5.8377
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 descriptor45.1141
PaDEL2D ETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor18.1666
PaDEL2D ETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.4781
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 descriptor0.0219
PaDEL2D ETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.5163
PaDEL2D ETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.8009
PaDEL2D ETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.4462
PaDEL2D ETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.5115
PaDEL2D ETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.8009
PaDEL2D ETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.0701
PaDEL2D ETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.0048
PaDEL2D ETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.0653
PaDEL2D ETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptor0.0
PaDEL2D ETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.5969
PaDEL2D ETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.1174
PaDEL2D ETA_dPsi_BA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.0
PaDEL2D ETA_Shape_PShape index PExtended Topochemical Atom descriptor0.2844
PaDEL2D ETA_Shape_YShape index YExtended Topochemical Atom descriptor0.3028
PaDEL2D ETA_Shape_XShape index XExtended Topochemical Atom descriptor0.1376
PaDEL2D ETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor27.5
PaDEL2D ETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.7237
PaDEL2D ETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor23.5
PaDEL2D ETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.6184
PaDEL2D ETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor4.0
PaDEL2D ETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.1053
PaDEL2D ETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-19.5
PaDEL2D ETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.5132
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 descriptor77.2883
PaDEL2D ETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor2.0339
PaDEL2D ETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor93.1817
PaDEL2D ETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor15.8933
PaDEL2D ETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.4182
PaDEL2D ETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor14.7602
PaDEL2D ETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.3884
PaDEL2D ETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor17.6153
PaDEL2D ETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor2.8551
PaDEL2D ETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.0751
PaDEL2D ETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor1.2987
PaDEL2D ETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.0342
PaDEL2D ETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor1.8147
PaDEL2D ETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.0478
PaDEL2D FMFComplexity of a moleculeFMF descriptor0.2841
PaDEL2D fragCComplexity of a systemPaDEL Fragment Complexity descriptor443.05
PaDEL2D nHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor5
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 descriptor5
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 descriptor5
PaDEL2D nHBAcc_LipinskiNumber of hydrogen bond acceptors (using Lipinski's definition: any nitrogen; any oxygen)PaDEL HBond Acceptor Count descriptor5
PaDEL2D nHBDonNumber of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)PaDEL HBond Donor Count descriptor0
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 descriptor0
PaDEL2D HybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.8788
PaDEL2D IC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.2291
PaDEL2D IC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor2.531
PaDEL2D IC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor4.2712
PaDEL2D IC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor5.4019
PaDEL2D IC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor5.7004
PaDEL2D IC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor5.7004
PaDEL2D TIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor108.1625
PaDEL2D TIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor222.7274
PaDEL2D TIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor375.8616
PaDEL2D TIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor475.3713
PaDEL2D TIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor501.636
PaDEL2D TIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor501.636
PaDEL2D SIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.1903
PaDEL2D SIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.3918
PaDEL2D SIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.6612
PaDEL2D SIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.8363
PaDEL2D SIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.8825
PaDEL2D SIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.8825
PaDEL2D CIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor5.2303
PaDEL2D CIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor3.9284
PaDEL2D CIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor2.1883
PaDEL2D CIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor1.0575
PaDEL2D CIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.759
PaDEL2D CIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor0.759
PaDEL2D BIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.1867
PaDEL2D BIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.3844
PaDEL2D BIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.6486
PaDEL2D BIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.8203
PaDEL2D BIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.8657
PaDEL2D BIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.8657
PaDEL2D MIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor10.5949
PaDEL2D MIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor26.5628
PaDEL2D MIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor34.2476
PaDEL2D MIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor37.3211
PaDEL2D MIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor37.6219
PaDEL2D MIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor37.6219
PaDEL2D ZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor137.6397
PaDEL2D ZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor67.4529
PaDEL2D ZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor42.4057
PaDEL2D ZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor28.1878
PaDEL2D ZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor25.6517
PaDEL2D ZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor25.6517
PaDEL2D Kier1First kappa shape index KappaShape Indices descriptor28.1352
PaDEL2D Kier2Second kappa shape index KappaShape Indices descriptor8.7568
PaDEL2D Kier3Third kappa (κ) shape index KappaShape Indices descriptor3.5524
PaDEL2D nAtomLCNumber of atoms in the largest chainLargest Chain descriptor4
PaDEL2D nAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor3
PaDEL2D nAtomLACNumber of atoms in the longest aliphatic chainLongest Aliphatic Chain descriptor0
PaDEL2D MLogPMannhold LogPMannhold LogP descriptor4.54
PaDEL2D McGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor4.2712
PaDEL2D MDEC_11Molecular distance edge between all primary carbonsMDE descriptor5.2557
PaDEL2D MDEC_12Molecular distance edge between all primary and secondary carbonsMDE descriptor13.9013
PaDEL2D MDEC_13Molecular distance edge between all primary and tertiary carbonsMDE descriptor19.6555
PaDEL2D MDEC_14Molecular distance edge between all primary and quaternary carbons MDE descriptor10.3602
PaDEL2D MDEC_22Molecular distance edge between all secondary carbons MDE descriptor7.343
PaDEL2D MDEC_23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor21.9335
PaDEL2D MDEC_24Molecular distance edge between all secondary and quaternary carbons MDE descriptor12.2446
PaDEL2D MDEC_33Molecular distance edge between all tertiary carbonsMDE descriptor12.2663
PaDEL2D MDEC_34Molecular distance edge between all tertiary and quaternary carbons MDE descriptor15.7467
PaDEL2D MDEC_44Molecular distance edge between all quaternary carbons MDE descriptor2.831
PaDEL2D MDEO_11Molecular distance edge between all primary oxygens MDE descriptor0.0714
PaDEL2D MDEO_12Molecular distance edge between all primary and secondary oxygens MDE descriptor1.1248
PaDEL2D MDEO_22Molecular distance edge between all secondary oxygens MDE descriptor0.5526
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 descriptor0.003
PaDEL2D MLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor1.517
PaDEL2D MLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor1.611
PaDEL2D MLFER_SCombined dipolarity/polarizabilityMLFER descriptor2.043
PaDEL2D MLFER_EExcessive molar refractionMLFER descriptor1.435
PaDEL2D MLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor16.949
PaDEL2D MPC2Molecular path count of order 2Path Count descriptor74.0
PaDEL2D MPC3Molecular path count of order 3Path Count descriptor113.0
PaDEL2D MPC4Molecular path count of order 4Path Count descriptor164.0
PaDEL2D MPC5Molecular path count of order 5Path Count descriptor225.0
PaDEL2D MPC6Molecular path count of order 6Path Count descriptor300.0
PaDEL2D MPC7Molecular path count of order 7Path Count descriptor414.0
PaDEL2D MPC8Molecular path count of order 8Path Count descriptor542.0
PaDEL2D MPC9Molecular path count of order 9Path Count descriptor692.0
PaDEL2D MPC10Molecular path count of order 10Path Count descriptor843.0
PaDEL2D TPCTotal path count (up to order 10)Path Count descriptor3448.0
PaDEL2D piPC1Conventional bond order ID number of order 1 (ln(1+x)Path Count descriptor3.8501
PaDEL2D piPC2Conventional bond order ID number of order 2 (ln(1+x)Path Count descriptor4.4188
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 descriptor5.2883
PaDEL2D piPC5Conventional bond order ID number of order 5 (ln(1+x)Path Count descriptor5.6664
PaDEL2D piPC6Conventional bond order ID number of order 6 (ln(1+x)Path Count descriptor5.9839
PaDEL2D piPC7Conventional bond order ID number of order 7 (ln(1+x)Path Count descriptor6.3421
PaDEL2D piPC8Conventional bond order ID number of order 8 (ln(1+x)Path Count descriptor6.6464
PaDEL2D piPC9Conventional bond order ID number of order 9 (ln(1+x)Path Count descriptor6.9236
PaDEL2D piPC10Conventional bond order ID number of order 10 (ln(1+x)Path Count descriptor7.1546
PaDEL2D TpiPCTotal conventional bond order (up to order 10) (ln(1+x))Path Count descriptor8.4778
PaDEL2D R_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1.3939
PaDEL2D PetitjeanNumberPetitjean numberPetitjean Number descriptor0.5
PaDEL2D nRingNumber of ringsRing Count descriptor6.0
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 descriptor2.0
PaDEL2D n6RingNumber of 6-membered ringsRing Count descriptor3.0
PaDEL2D n7RingNumber of 7-membered ringsRing Count descriptor1.0
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 descriptor13.0
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 descriptor3.0
PaDEL2D nF11RingNumber of 11-membered fused ringsRing Count descriptor1.0
PaDEL2D nF12RingNumber of 12-membered fused ringsRing Count descriptor1.0
PaDEL2D nFG12RingNumber of >12-membered fused ringsRing Count descriptor7.0
PaDEL2D nTRingNumber of rings (includes counts from fused rings)Ring Count descriptor19.0
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 descriptor2.0
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 descriptor1.0
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 descriptor3.0
PaDEL2D nT11RingNumber of 11-membered rings (includes counts from fused rings)Ring Count descriptor1.0
PaDEL2D nT12RingNumber of 12-membered rings (includes counts from fused rings)Ring Count descriptor1.0
PaDEL2D nTG12RingNumber of >12-membered rings (includes counts from fused rings)Ring Count descriptor7.0
PaDEL2D nHeteroRingNumber of rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor2.0
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 descriptor1.0
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 descriptor1.0
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 descriptor1.0
PaDEL2D nF11HeteroRingNumber of 11-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1.0
PaDEL2D nF12HeteroRingNumber of 12-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1.0
PaDEL2D nFG12HeteroRingNumber of >12-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor4.0
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 descriptor1.0
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 descriptor1.0
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 descriptor1.0
PaDEL2D nT11HeteroRingNumber of 11-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1.0
PaDEL2D nT12HeteroRingNumber of 12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1.0
PaDEL2D nTG12HeteroRingNumber of >12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor4.0
PaDEL2D nRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor2.0
PaDEL2D RotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.0465
PaDEL2D nRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor11.0
PaDEL2D RotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.2558
PaDEL2D LipinskiFailuresNumber failures of the Lipinski's Rule Of 5Rule Of Five descriptor1
PaDEL2D topoRadiusTopological radius (minimum atom eccentricity)Topological descriptor7.0
PaDEL2D topoDiameterTopological diameter (maximum atom eccentricity)Topological descriptor14.0
PaDEL2D topoShapePetitjean topological shape index Topological descriptor1.0
PaDEL2D GGI1Topological charge index of order 1Topological Charge descriptor14.0
PaDEL2D GGI2Topological charge index of order 2Topological Charge descriptor10.2222
PaDEL2D GGI3Topological charge index of order 3Topological Charge descriptor7.4583
PaDEL2D GGI4Topological charge index of order 4Topological Charge descriptor5.33
PaDEL2D GGI5Topological charge index of order 5Topological Charge descriptor2.7644
PaDEL2D GGI6Topological charge index of order 6Topological Charge descriptor2.1455
PaDEL2D GGI7Topological charge index of order 7Topological Charge descriptor1.3351
PaDEL2D GGI8Topological charge index of order 8Topological Charge descriptor0.8789
PaDEL2D GGI9Topological charge index of order 9Topological Charge descriptor0.5966
PaDEL2D GGI10Topological charge index of order 10Topological Charge descriptor0.3536
PaDEL2D JGI1Mean topological charge index of order 1Topological Charge descriptor0.3256
PaDEL2D JGI2Mean topological charge index of order 2Topological Charge descriptor0.1381
PaDEL2D JGI3Mean topological charge index of order 3Topological Charge descriptor0.0793
PaDEL2D JGI4Mean topological charge index of order 4Topological Charge descriptor0.0586
PaDEL2D JGI5Mean topological charge index of order 5Topological Charge descriptor0.0346
PaDEL2D JGI6Mean topological charge index of order 6Topological Charge descriptor0.0302
PaDEL2D JGI7Mean topological charge index of order 7Topological Charge descriptor0.0196
PaDEL2D JGI8Mean topological charge index of order 8Topological Charge descriptor0.016
PaDEL2D JGI9Mean topological charge index of order 9Topological Charge descriptor0.0139
PaDEL2D JGI10Mean topological charge index of order 10Topological Charge descriptor0.0104
PaDEL2D JGTGlobal topological charge indexTopological Charge descriptor0.7484
PaDEL2D SpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor213.242
PaDEL2D SpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor306.4332
PaDEL2D SpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor426.4841
PaDEL2D SpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor11.2233
PaDEL2D EE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor213.242
PaDEL2D VE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.1906
PaDEL2D VE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.005
PaDEL2D VE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-6.298
PaDEL2D VR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor481.0456
PaDEL2D VR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor12.6591
PaDEL2D VR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor23.4687
PaDEL2D TopoPSATopological polar surface areaTPSA descriptor61.83
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 descriptor541.227
PaDEL2D VAdjMatVertex adjacency information (magnitude)VAdjMa descriptor6.2479
PaDEL2D MWC2Molecular walk count of order 2 (ln(1+x)WalkCount descriptor5.4596
PaDEL2D MWC3Molecular walk count of order 3 (ln(1+x)WalkCount descriptor6.4118
PaDEL2D MWC4Molecular walk count of order 4 (ln(1+x)WalkCount descriptor7.4055
PaDEL2D MWC5Molecular walk count of order 5 (ln(1+x)WalkCount descriptor8.3795
PaDEL2D MWC6Molecular walk count of order 6 (ln(1+x)WalkCount descriptor9.3761
PaDEL2D MWC7Molecular walk count of order 7 (ln(1+x)WalkCount descriptor10.3598
PaDEL2D MWC8Molecular walk count of order 8 (ln(1+x)WalkCount descriptor11.3581
PaDEL2D MWC9Molecular walk count of order 9 (ln(1+x)WalkCount descriptor12.3474
PaDEL2D MWC10Molecular walk count of order 10 (ln(1+x)WalkCount descriptor13.3469
PaDEL2D TWCTotal walk count (up to order 10)WalkCount descriptor165.4448
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 descriptor5.948
PaDEL2D SRW5Self-returning walk count of order 5 (ln(1+x)WalkCount descriptor3.0445
PaDEL2D SRW6Self-returning walk count of order 6 (ln(1+x)WalkCount descriptor7.6309
PaDEL2D SRW7Self-returning walk count of order 7 (ln(1+x)WalkCount descriptor5.687
PaDEL2D SRW8Self-returning walk count of order 8 (ln(1+x)WalkCount descriptor9.413
PaDEL2D SRW9Self-returning walk count of order 9 (ln(1+x)WalkCount descriptor8.0027
PaDEL2D SRW10Self-returning walk count of order 10 (ln(1+x)WalkCount descriptor11.2518
PaDEL2D TSRWTotal self-return walk count (up to order 10) (ln(1+x))WalkCount descriptor11.463
PaDEL2D MWMolecular weightPaDEL Weight descriptor526.3658
PaDEL2D AMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor5.9814
PaDEL2D WTPT_1Molecular IDPaDEL Weighted Path descriptor77.8493
PaDEL2D WTPT_2Molecular ID / number of atomsPaDEL Weighted Path descriptor2.0487
PaDEL2D WTPT_3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor14.1272
PaDEL2D WTPT_4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor14.1272
PaDEL2D WTPT_5Sum of path lengths starting from nitrogensPaDEL Weighted Path descriptor0.0
PaDEL2D WPATHWeiner path number Wiener Numbers descriptor3902.0
PaDEL2D WPOLWeiner polarity number Wiener Numbers descriptor94.0
PaDEL2D XLogPXLogPXLogP descriptor7.105
PaDEL2D ZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor234.0
PaDEL3D TDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.2844
PaDEL3D TDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.2242
PaDEL3D TDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.0998
PaDEL3D TDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.8552
PaDEL3D TDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.6169
PaDEL3D TDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor5.5632
PaDEL3D TDB7u3D topological distance based autocorrelation - lag 7 / unweightedAuto correlation 3D descriptor6.5841
PaDEL3D TDB8u3D topological distance based autocorrelation - lag 8 / unweightedAuto correlation 3D descriptor7.5373
PaDEL3D TDB9u3D topological distance based autocorrelation - lag 9 / unweightedAuto correlation 3D descriptor8.4217
PaDEL3D TDB10u3D topological distance based autocorrelation - lag 10 / unweightedAuto correlation 3D descriptor9.3674
PaDEL3D TDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor113.0741
PaDEL3D TDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor164.6396
PaDEL3D TDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor192.1809
PaDEL3D TDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor179.5104
PaDEL3D TDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor167.6502
PaDEL3D TDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor186.0077
PaDEL3D TDB7m3D topological distance based autocorrelation - lag 7 / weighted by massAuto correlation 3D descriptor235.163
PaDEL3D TDB8m3D topological distance based autocorrelation - lag 8 / weighted by massAuto correlation 3D descriptor251.3543
PaDEL3D TDB9m3D topological distance based autocorrelation - lag 9 / weighted by massAuto correlation 3D descriptor246.3679
PaDEL3D TDB10m3D topological distance based autocorrelation - lag 10 / weighted by massAuto correlation 3D descriptor261.0961
PaDEL3D TDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor347.94
PaDEL3D TDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor504.3367
PaDEL3D TDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor639.3619
PaDEL3D TDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor660.3932
PaDEL3D TDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor666.5143
PaDEL3D TDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor747.8241
PaDEL3D TDB7v3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation 3D descriptor910.5517
PaDEL3D TDB8v3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation 3D descriptor1021.3952
PaDEL3D TDB9v3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumesAuto correlation 3D descriptor1020.1889
PaDEL3D TDB10v3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumesAuto correlation 3D descriptor1053.3033
PaDEL3D TDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor9.7284
PaDEL3D TDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor16.7635
PaDEL3D TDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor23.3981
PaDEL3D TDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor28.7353
PaDEL3D TDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor33.8035
PaDEL3D TDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor40.488
PaDEL3D TDB7e3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor47.884
PaDEL3D TDB8e3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor55.3482
PaDEL3D TDB9e3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor60.9614
PaDEL3D TDB10e3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor68.668
PaDEL3D TDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor2.4254
PaDEL3D TDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor3.5906
PaDEL3D TDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor4.6748
PaDEL3D TDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor5.0879
PaDEL3D TDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor5.3665
PaDEL3D TDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor6.0993
PaDEL3D TDB7p3D topological distance based autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation 3D descriptor7.3486
PaDEL3D TDB8p3D topological distance based autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation 3D descriptor8.3335
PaDEL3D TDB9p3D topological distance based autocorrelation - lag 9 / weighted by polarizabilitiesAuto correlation 3D descriptor8.5562
PaDEL3D TDB10p3D topological distance based autocorrelation - lag 10 / weighted by polarizabilitiesAuto correlation 3D descriptor8.8377
PaDEL3D TDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor181.4752
PaDEL3D TDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor332.0079
PaDEL3D TDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor466.7475
PaDEL3D TDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor597.8579
PaDEL3D TDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor737.0061
PaDEL3D TDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor901.9422
PaDEL3D TDB7i3D topological distance based autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation 3D descriptor1063.3941
PaDEL3D TDB8i3D topological distance based autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation 3D descriptor1215.4342
PaDEL3D TDB9i3D topological distance based autocorrelation - lag 9 / weighted by first ionization potentialAuto correlation 3D descriptor1378.7691
PaDEL3D TDB10i3D topological distance based autocorrelation - lag 10 / weighted by first ionization potentialAuto correlation 3D descriptor1561.9289
PaDEL3D TDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor3.0295
PaDEL3D TDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor5.1572
PaDEL3D TDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor6.9261
PaDEL3D TDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor8.1747
PaDEL3D TDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor8.9321
PaDEL3D TDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor10.5264
PaDEL3D TDB7s3D topological distance based autocorrelation - lag 7 / weighted by I-stateAuto correlation 3D descriptor12.7529
PaDEL3D TDB8s3D topological distance based autocorrelation - lag 8 / weighted by I-stateAuto correlation 3D descriptor15.2575
PaDEL3D TDB9s3D topological distance based autocorrelation - lag 9 / weighted by I-stateAuto correlation 3D descriptor15.9051
PaDEL3D TDB10s3D topological distance based autocorrelation - lag 10 / weighted by I-stateAuto correlation 3D descriptor19.6366
PaDEL3D TDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.5229
PaDEL3D TDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.7866
PaDEL3D TDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor1.035
PaDEL3D TDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor1.1304
PaDEL3D TDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor1.1952
PaDEL3D TDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor1.3621
PaDEL3D TDB7r3D topological distance based autocorrelation - lag 7 / weighted by covalent radiusAuto correlation 3D descriptor1.6415
PaDEL3D TDB8r3D topological distance based autocorrelation - lag 8 / weighted by covalent radiusAuto correlation 3D descriptor1.8749
PaDEL3D TDB9r3D topological distance based autocorrelation - lag 9 / weighted by covalent radiusAuto correlation 3D descriptor1.9358
PaDEL3D TDB10r3D topological distance based autocorrelation - lag 10 / weighted by covalent radiusAuto correlation 3D descriptor2.05
PaDEL3D PPSA_1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor649.4566
PaDEL3D PPSA_2Partial positive surface area * total positive charge on the molecule CPSA descriptor1551.6531
PaDEL3D PPSA_3Charge weighted partial positive surface areaCPSA descriptor19.9291
PaDEL3D PNSA_1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor132.5189
PaDEL3D PNSA_2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-316.6084
PaDEL3D PNSA_3Charge weighted partial negative surface areaCPSA descriptor-26.3391
PaDEL3D DPSA_1Difference of PPSA-1 and PNSA-1CPSA descriptor516.9377
PaDEL3D DPSA_2Difference of FPSA-2 and PNSA-2CPSA descriptor1868.2615
PaDEL3D DPSA_3Difference of PPSA-3 and PNSA-3CPSA descriptor46.2682
PaDEL3D FPSA_1PPSA-1 / total molecular surface areaCPSA descriptor0.8305
PaDEL3D FPSA_2PPSA-2 / total molecular surface areaCPSA descriptor1.9843
PaDEL3D FPSA_3PPSA-3 / total molecular surface areaCPSA descriptor0.0255
PaDEL3D FNSA_1PNSA-1 / total molecular surface areaCPSA descriptor0.1695
PaDEL3D FNSA_2PNSA-2 / total molecular surface areaCPSA descriptor-0.4049
PaDEL3D FNSA_3PNSA-3 / total molecular surface areaCPSA descriptor-0.0337
PaDEL3D WPSA_1PPSA-1 * total molecular surface area / 1000CPSA descriptor507.8592
PaDEL3D WPSA_2PPSA-2 * total molecular surface area /1000CPSA descriptor1213.3548
PaDEL3D WPSA_3PPSA-3 * total molecular surface area / 1000CPSA descriptor15.584
PaDEL3D WNSA_1PNSA-1 * total molecular surface area /1000CPSA descriptor103.6266
PaDEL3D WNSA_2PNSA-2 * total molecular surface area / 1000CPSA descriptor-247.5801
PaDEL3D WNSA_3PNSA-3 * total molecular surface area / 1000CPSA descriptor-20.5965
PaDEL3D RPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.1119
PaDEL3D RNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.1441
PaDEL3D RPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor0.4433
PaDEL3D RNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor0.1477
PaDEL3D THSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor683.6728
PaDEL3D TPSASum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 CPSA descriptor98.3028
PaDEL3D RHSATHSA / total molecular surface area CPSA descriptor0.8743
PaDEL3D RPSATPSA / total molecular surface area CPSA descriptor0.1257
PaDEL3D GRAV_1Gravitational index of heavy atoms Gravitational Index descriptor2976.4853
PaDEL3D GRAV_2Square root of gravitational index of heavy atoms Gravitational Index descriptor54.5572
PaDEL3D GRAV_3Cube root of gravitational index of heavy atoms Gravitational Index descriptor14.3847
PaDEL3D GRAVH_1Gravitational index - hydrogens included Gravitational Index descriptor3476.4581
PaDEL3D GRAVH_2Square root of hydrogen-included gravitational index Gravitational Index descriptor58.9615
PaDEL3D GRAVH_3Cube root of hydrogen-included gravitational index Gravitational Index descriptor15.1488
PaDEL3D GRAV_4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor8174.746
PaDEL3D GRAV_5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor90.4143
PaDEL3D GRAV_6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor20.1446
PaDEL3D LOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.5395
PaDEL3D LOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.5395
PaDEL3D MOMI_XMoment of inertia along X axis Moment Of Inertia descriptor10438.2133
PaDEL3D MOMI_YMoment of inertia along Y axis Moment Of Inertia descriptor8993.9898
PaDEL3D MOMI_ZMoment of inertia along Z axis Moment Of Inertia descriptor3014.1456
PaDEL3D MOMI_XYX/Y Moment Of Inertia descriptor1.1606
PaDEL3D MOMI_XZX/Z Moment Of Inertia descriptor3.4631
PaDEL3D MOMI_YZY/Z Moment Of Inertia descriptor2.9839
PaDEL3D MOMI_RRadius of gyration Moment Of Inertia descriptor8.8532
PaDEL3D geomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor7.4239
PaDEL3D geomDiameterGeometrical diameter (maximum geometric eccentricity)PaDEL Petitjean Shape Index descriptor14.5325
PaDEL3D geomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.9575
PaDEL3D RDF10uRadial distribution function - 010 / unweightedRDF descriptor20.1179
PaDEL3D RDF15uRadial distribution function - 015 / unweightedRDF descriptor31.0361
PaDEL3D RDF20uRadial distribution function - 020 / unweightedRDF descriptor10.8396
PaDEL3D RDF25uRadial distribution function - 025 / unweightedRDF descriptor78.9688
PaDEL3D RDF30uRadial distribution function - 030 / unweightedRDF descriptor81.8505
PaDEL3D RDF35uRadial distribution function - 035 / unweightedRDF descriptor70.5472
PaDEL3D RDF40uRadial distribution function - 040 / unweightedRDF descriptor83.3191
PaDEL3D RDF45uRadial distribution function - 045 / unweightedRDF descriptor100.583
PaDEL3D RDF50uRadial distribution function - 050 / unweightedRDF descriptor93.5171
PaDEL3D RDF55uRadial distribution function - 055 / unweightedRDF descriptor72.6961
PaDEL3D RDF60uRadial distribution function - 060 / unweightedRDF descriptor77.2479
PaDEL3D RDF65uRadial distribution function - 065 / unweightedRDF descriptor75.0412
PaDEL3D RDF70uRadial distribution function - 070 / unweightedRDF descriptor71.9718
PaDEL3D RDF75uRadial distribution function - 075 / unweightedRDF descriptor65.3771
PaDEL3D RDF80uRadial distribution function - 080 / unweightedRDF descriptor59.5548
PaDEL3D RDF85uRadial distribution function - 085 / unweightedRDF descriptor62.6308
PaDEL3D RDF90uRadial distribution function - 090 / unweightedRDF descriptor52.9144
PaDEL3D RDF95uRadial distribution function - 095 / unweightedRDF descriptor41.191
PaDEL3D RDF100uRadial distribution function - 100 / unweightedRDF descriptor51.587
PaDEL3D RDF105uRadial distribution function - 105 / unweightedRDF descriptor39.2241
PaDEL3D RDF110uRadial distribution function - 110 / unweightedRDF descriptor48.5854
PaDEL3D RDF115uRadial distribution function - 115 / unweightedRDF descriptor31.3845
PaDEL3D RDF120uRadial distribution function - 120 / unweightedRDF descriptor18.5514
PaDEL3D RDF125uRadial distribution function - 125 / unweightedRDF descriptor13.8114
PaDEL3D RDF130uRadial distribution function - 130 / unweightedRDF descriptor6.4074
PaDEL3D RDF135uRadial distribution function - 135 / unweightedRDF descriptor3.5122
PaDEL3D RDF140uRadial distribution function - 140 / unweightedRDF descriptor2.0774
PaDEL3D RDF145uRadial distribution function - 145 / unweightedRDF descriptor1.8828
PaDEL3D RDF150uRadial distribution function - 150 / unweightedRDF descriptor0.0
PaDEL3D RDF155uRadial distribution function - 155 / unweightedRDF descriptor0.0
PaDEL3D RDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor1.7061
PaDEL3D RDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor31.937
PaDEL3D RDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.7904
PaDEL3D RDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor44.0912
PaDEL3D RDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor28.9043
PaDEL3D RDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor15.3536
PaDEL3D RDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor21.1224
PaDEL3D RDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor31.3993
PaDEL3D RDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor20.705
PaDEL3D RDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor14.7375
PaDEL3D RDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor15.2414
PaDEL3D RDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor15.0693
PaDEL3D RDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor12.7376
PaDEL3D RDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor17.2352
PaDEL3D RDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor12.3493
PaDEL3D RDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor8.9202
PaDEL3D RDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor18.2914
PaDEL3D RDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor10.3169
PaDEL3D RDF100mRadial distribution function - 100 / weighted by relative massRDF descriptor11.2975
PaDEL3D RDF105mRadial distribution function - 105 / weighted by relative massRDF descriptor10.8717
PaDEL3D RDF110mRadial distribution function - 110 / weighted by relative massRDF descriptor10.5769
PaDEL3D RDF115mRadial distribution function - 115 / weighted by relative massRDF descriptor7.7829
PaDEL3D RDF120mRadial distribution function - 120 / weighted by relative massRDF descriptor2.7934
PaDEL3D RDF125mRadial distribution function - 125 / weighted by relative massRDF descriptor1.2699
PaDEL3D RDF130mRadial distribution function - 130 / weighted by relative massRDF descriptor0.5761
PaDEL3D RDF135mRadial distribution function - 135 / weighted by relative massRDF descriptor0.2168
PaDEL3D RDF140mRadial distribution function - 140 / weighted by relative massRDF descriptor0.0146
PaDEL3D RDF145mRadial distribution function - 145 / weighted by relative massRDF descriptor0.0133
PaDEL3D RDF150mRadial distribution function - 150 / weighted by relative massRDF descriptor0.0
PaDEL3D RDF155mRadial distribution function - 155 / weighted by relative massRDF descriptor0.0
PaDEL3D RDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor5.4565
PaDEL3D RDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor30.1731
PaDEL3D RDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor2.3863
PaDEL3D RDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor43.2776
PaDEL3D RDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor34.0006
PaDEL3D RDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor22.1486
PaDEL3D RDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor29.1127
PaDEL3D RDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor38.3063
PaDEL3D RDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor28.4063
PaDEL3D RDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor21.4486
PaDEL3D RDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor23.3247
PaDEL3D RDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor21.9661
PaDEL3D RDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor19.4176
PaDEL3D RDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor21.6836
PaDEL3D RDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor17.5862
PaDEL3D RDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor15.2839
PaDEL3D RDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor19.4514
PaDEL3D RDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor13.8087
PaDEL3D RDF100vRadial distribution function - 100 / weighted by relative van der Waals volumesRDF descriptor14.7469
PaDEL3D RDF105vRadial distribution function - 105 / weighted by relative van der Waals volumesRDF descriptor12.9898
PaDEL3D RDF110vRadial distribution function - 110 / weighted by relative van der Waals volumesRDF descriptor13.4723
PaDEL3D RDF115vRadial distribution function - 115 / weighted by relative van der Waals volumesRDF descriptor8.9531
PaDEL3D RDF120vRadial distribution function - 120 / weighted by relative van der Waals volumesRDF descriptor4.256
PaDEL3D RDF125vRadial distribution function - 125 / weighted by relative van der Waals volumesRDF descriptor2.729
PaDEL3D RDF130vRadial distribution function - 130 / weighted by relative van der Waals volumesRDF descriptor1.2866
PaDEL3D RDF135vRadial distribution function - 135 / weighted by relative van der Waals volumesRDF descriptor0.7168
PaDEL3D RDF140vRadial distribution function - 140 / weighted by relative van der Waals volumesRDF descriptor0.1525
PaDEL3D RDF145vRadial distribution function - 145 / weighted by relative van der Waals volumesRDF descriptor0.1382
PaDEL3D RDF150vRadial distribution function - 150 / weighted by relative van der Waals volumesRDF descriptor0.0
PaDEL3D RDF155vRadial distribution function - 155 / weighted by relative van der Waals volumesRDF descriptor0.0
PaDEL3D RDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor18.9951
PaDEL3D RDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor31.9774
PaDEL3D RDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor10.6263
PaDEL3D RDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor79.395
PaDEL3D RDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor80.5549
PaDEL3D RDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor68.3855
PaDEL3D RDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor81.5264
PaDEL3D RDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor98.9614
PaDEL3D RDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor89.8502
PaDEL3D RDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor70.3105
PaDEL3D RDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor73.6554
PaDEL3D RDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor71.8994
PaDEL3D RDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor69.5947
PaDEL3D RDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor63.7594
PaDEL3D RDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor57.0244
PaDEL3D RDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor61.0214
PaDEL3D RDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor53.5318
PaDEL3D RDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor39.8116
PaDEL3D RDF100eRadial distribution function - 100 / weighted by relative Sanderson electronegativitiesRDF descriptor50.675
PaDEL3D RDF105eRadial distribution function - 105 / weighted by relative Sanderson electronegativitiesRDF descriptor39.1994
PaDEL3D RDF110eRadial distribution function - 110 / weighted by relative Sanderson electronegativitiesRDF descriptor47.6349
PaDEL3D RDF115eRadial distribution function - 115 / weighted by relative Sanderson electronegativitiesRDF descriptor31.5762
PaDEL3D RDF120eRadial distribution function - 120 / weighted by relative Sanderson electronegativitiesRDF descriptor18.4987
PaDEL3D RDF125eRadial distribution function - 125 / weighted by relative Sanderson electronegativitiesRDF descriptor13.4937
PaDEL3D RDF130eRadial distribution function - 130 / weighted by relative Sanderson electronegativitiesRDF descriptor5.9381
PaDEL3D RDF135eRadial distribution function - 135 / weighted by relative Sanderson electronegativitiesRDF descriptor3.3292
PaDEL3D RDF140eRadial distribution function - 140 / weighted by relative Sanderson electronegativitiesRDF descriptor1.8509
PaDEL3D RDF145eRadial distribution function - 145 / weighted by relative Sanderson electronegativitiesRDF descriptor1.6775
PaDEL3D RDF150eRadial distribution function - 150 / weighted by relative Sanderson electronegativitiesRDF descriptor0.0
PaDEL3D RDF155eRadial distribution function - 155 / weighted by relative Sanderson electronegativitiesRDF descriptor0.0
PaDEL3D RDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor8.0338
PaDEL3D RDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor29.5058
PaDEL3D RDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor3.4744
PaDEL3D RDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor44.8736
PaDEL3D RDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor39.0637
PaDEL3D RDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor28.1936
PaDEL3D RDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor35.1906
PaDEL3D RDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor44.9025
PaDEL3D RDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor35.5086
PaDEL3D RDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor27.178
PaDEL3D RDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor30.0282
PaDEL3D RDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor28.0832
PaDEL3D RDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor25.1053
PaDEL3D RDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor25.9868
PaDEL3D RDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor22.2233
PaDEL3D RDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor20.4816
PaDEL3D RDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor21.8977
PaDEL3D RDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor16.9462
PaDEL3D RDF100pRadial distribution function - 100 / weighted by relative polarizabilitiesRDF descriptor18.2723
PaDEL3D RDF105pRadial distribution function - 105 / weighted by relative polarizabilitiesRDF descriptor15.3098
PaDEL3D RDF110pRadial distribution function - 110 / weighted by relative polarizabilitiesRDF descriptor16.6872
PaDEL3D RDF115pRadial distribution function - 115 / weighted by relative polarizabilitiesRDF descriptor10.7341
PaDEL3D RDF120pRadial distribution function - 120 / weighted by relative polarizabilitiesRDF descriptor5.5234
PaDEL3D RDF125pRadial distribution function - 125 / weighted by relative polarizabilitiesRDF descriptor3.8941
PaDEL3D RDF130pRadial distribution function - 130 / weighted by relative polarizabilitiesRDF descriptor1.9022
PaDEL3D RDF135pRadial distribution function - 135 / weighted by relative polarizabilitiesRDF descriptor1.0911
PaDEL3D RDF140pRadial distribution function - 140 / weighted by relative polarizabilitiesRDF descriptor0.3312
PaDEL3D RDF145pRadial distribution function - 145 / weighted by relative polarizabilitiesRDF descriptor0.3002
PaDEL3D RDF150pRadial distribution function - 150 / weighted by relative polarizabilitiesRDF descriptor0.0
PaDEL3D RDF155pRadial distribution function - 155 / weighted by relative polarizabilitiesRDF descriptor0.0
PaDEL3D RDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor24.2953
PaDEL3D RDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor31.6586
PaDEL3D RDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor14.0412
PaDEL3D RDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor96.6788
PaDEL3D RDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor100.185
PaDEL3D RDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor87.54
PaDEL3D RDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor105.7617
PaDEL3D RDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor125.1036
PaDEL3D RDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor120.4184
PaDEL3D RDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor93.543
PaDEL3D RDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor98.281
PaDEL3D RDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor96.3167
PaDEL3D RDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor93.9559
PaDEL3D RDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor83.9215
PaDEL3D RDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor77.1463
PaDEL3D RDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor81.9896
PaDEL3D RDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor67.6769
PaDEL3D RDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor51.919
PaDEL3D RDF100iRadial distribution function - 100 / weighted by relative first ionization potentialRDF descriptor66.8996
PaDEL3D RDF105iRadial distribution function - 105 / weighted by relative first ionization potentialRDF descriptor50.464
PaDEL3D RDF110iRadial distribution function - 110 / weighted by relative first ionization potentialRDF descriptor63.4196
PaDEL3D RDF115iRadial distribution function - 115 / weighted by relative first ionization potentialRDF descriptor41.2362
PaDEL3D RDF120iRadial distribution function - 120 / weighted by relative first ionization potentialRDF descriptor24.8506
PaDEL3D RDF125iRadial distribution function - 125 / weighted by relative first ionization potentialRDF descriptor18.5017
PaDEL3D RDF130iRadial distribution function - 130 / weighted by relative first ionization potentialRDF descriptor8.5652
PaDEL3D RDF135iRadial distribution function - 135 / weighted by relative first ionization potentialRDF descriptor4.5753
PaDEL3D RDF140iRadial distribution function - 140 / weighted by relative first ionization potentialRDF descriptor3.0297
PaDEL3D RDF145iRadial distribution function - 145 / weighted by relative first ionization potentialRDF descriptor2.7459
PaDEL3D RDF150iRadial distribution function - 150 / weighted by relative first ionization potentialRDF descriptor0.0
PaDEL3D RDF155iRadial distribution function - 155 / weighted by relative first ionization potentialRDF descriptor0.0
PaDEL3D RDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor14.1383
PaDEL3D RDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor29.6678
PaDEL3D RDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor7.3359
PaDEL3D RDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor73.9265
PaDEL3D RDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor70.9783
PaDEL3D RDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor54.0172
PaDEL3D RDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor64.6743
PaDEL3D RDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor81.8165
PaDEL3D RDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor69.8153
PaDEL3D RDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor51.8405
PaDEL3D RDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor58.0151
PaDEL3D RDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor56.3375
PaDEL3D RDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor54.9259
PaDEL3D RDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor56.9581
PaDEL3D RDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor41.5517
PaDEL3D RDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor47.2672
PaDEL3D RDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor52.4101
PaDEL3D RDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor36.2063
PaDEL3D RDF100sRadial distribution function - 100 / weighted by relative I-stateRDF descriptor42.8009
PaDEL3D RDF105sRadial distribution function - 105 / weighted by relative I-stateRDF descriptor40.8919
PaDEL3D RDF110sRadial distribution function - 110 / weighted by relative I-stateRDF descriptor45.3974
PaDEL3D RDF115sRadial distribution function - 115 / weighted by relative I-stateRDF descriptor43.2729
PaDEL3D RDF120sRadial distribution function - 120 / weighted by relative I-stateRDF descriptor20.372
PaDEL3D RDF125sRadial distribution function - 125 / weighted by relative I-stateRDF descriptor13.9203
PaDEL3D RDF130sRadial distribution function - 130 / weighted by relative I-stateRDF descriptor4.1646
PaDEL3D RDF135sRadial distribution function - 135 / weighted by relative I-stateRDF descriptor2.8244
PaDEL3D RDF140sRadial distribution function - 140 / weighted by relative I-stateRDF descriptor0.8287
PaDEL3D RDF145sRadial distribution function - 145 / weighted by relative I-stateRDF descriptor0.751
PaDEL3D RDF150sRadial distribution function - 150 / weighted by relative I-stateRDF descriptor0.0
PaDEL3D RDF155sRadial distribution function - 155 / weighted by relative I-stateRDF descriptor0.0
PaDEL3D L1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor16.213
PaDEL3D L2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor5.2603
PaDEL3D L3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor2.3277
PaDEL3D P1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.6812
PaDEL3D P2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.221
PaDEL3D E1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.5969
PaDEL3D E2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.4838
PaDEL3D E3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.4319
PaDEL3D TuT total size index / unweightedPaDEL WHIM descriptor23.8011
PaDEL3D AuA total size index / unweightedPaDEL WHIM descriptor135.2696
PaDEL3D VuV total size index / unweightedPaDEL WHIM descriptor357.5928
PaDEL3D KuK global shape index / unweightedPaDEL WHIM descriptor0.5218
PaDEL3D DuD total accessibility index / unweightedPaDEL WHIM descriptor1.5127
PaDEL3D L1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor15.5955
PaDEL3D L2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor4.2913
PaDEL3D L3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.5133
PaDEL3D P1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.7288
PaDEL3D P2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.2005
PaDEL3D E1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.5603
PaDEL3D E2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.318
PaDEL3D E3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.1778
PaDEL3D TmT total size index / weighted by relative massPaDEL WHIM descriptor21.4001
PaDEL3D AmA total size index / weighted by relative massPaDEL WHIM descriptor97.0198
PaDEL3D VmV total size index / weighted by relative massPaDEL WHIM descriptor219.697
PaDEL3D KmK global shape index / weighted by relative massPaDEL WHIM descriptor0.5931
PaDEL3D DmD total accessibility index / weighted by relative massPaDEL WHIM descriptor1.0561
PaDEL3D L1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor15.4536
PaDEL3D L2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor4.594
PaDEL3D L3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.7882
PaDEL3D P1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.7077
PaDEL3D P2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.2104
PaDEL3D E1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.5448
PaDEL3D E2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.3684
PaDEL3D E3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.2543
PaDEL3D TvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor21.8358
PaDEL3D AvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor106.8426
PaDEL3D VvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor255.6272
PaDEL3D KvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.5616
PaDEL3D DvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.1674
PaDEL3D L1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor16.2955
PaDEL3D L2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor5.2265
PaDEL3D L3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.3004
PaDEL3D P1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.684
PaDEL3D P2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.2194
PaDEL3D E1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.6041
PaDEL3D E2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.4766
PaDEL3D E3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.4222
PaDEL3D TeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor23.8224
PaDEL3D AeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor134.6776
PaDEL3D VeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor354.4203
PaDEL3D KeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.5261
PaDEL3D DeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.503
PaDEL3D L1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor15.4971
PaDEL3D L2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor4.77
PaDEL3D L3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.9305
PaDEL3D P1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.6981
PaDEL3D P2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.2149
PaDEL3D E1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.5459
PaDEL3D E2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.3987
PaDEL3D E3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.2963
PaDEL3D TpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor22.1976
PaDEL3D ApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor113.0469
PaDEL3D VpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor277.9507
PaDEL3D KpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.5472
PaDEL3D DpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.241
PaDEL3D L1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor16.3595
PaDEL3D L2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor5.3544
PaDEL3D L3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.4038
PaDEL3D P1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.6783
PaDEL3D P2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.222
PaDEL3D E1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.6077
PaDEL3D E2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.501
PaDEL3D E3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.4608
PaDEL3D TiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor24.1177
PaDEL3D AiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor139.791
PaDEL3D ViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor374.4714
PaDEL3D KiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.5175
PaDEL3D DiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.5695
PaDEL3D L1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor16.3613
PaDEL3D L2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor5.274
PaDEL3D L3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.3252
PaDEL3D P1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.6828
PaDEL3D P2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.2201
PaDEL3D E1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.6091
PaDEL3D E2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.4851
PaDEL3D E3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.4314
PaDEL3D TsT total size index / weighted by relative I-statePaDEL WHIM descriptor23.9605
PaDEL3D As_descriptorA total size index / weighted by relative I-statePaDEL WHIM descriptor136.5956
PaDEL3D VsV total size index / weighted by relative I-statePaDEL WHIM descriptor361.196
PaDEL3D KsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.5243
PaDEL3D DsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.5255




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