γ-Mangostin

γ-Mangostin



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ToolTypeDescriptorDescriptionDescriptor classResult
Pybel 2D HBA1 Number of Hydrogen Bond Acceptors 1 (JoelLib) Constitutional descriptor 5
Pybel 2D HBA2 Number of Hydrogen Bond Acceptors 2 (JoelLib) Constitutional descriptor 6
Pybel 2D HBD Number of Hydrogen Bond Donors (JoelLib) Constitutional descriptor 4
Pybel 2D MR molar refractivity Molecular property descriptor 0
Pybel 2D MW Molecular weight PaDEL Weight descriptor 396.4331
Pybel 2D MW Molecular weight PaDEL Weight Descriptor 396.4331
Pybel 2D TPSA Topological polar surface area Molecular property descriptor 0
Pybel 2D TPSA Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 CPSADescriptor 0
Pybel 2D abonds Number of aromatic bonds Constitutional descriptor Not available
Pybel 2D atoms Number of atoms Constitutional descriptor Not available
Pybel 2D bonds Number of bonds Constitutional descriptor Not available
Pybel 2D dbonds Number of double bonds Constitutional descriptor Not available
Pybel 2D logP octanol/water partition coefficient Molecular property descriptor 0
Pybel 2D nF Number of Fluorine Atoms Constitutional descriptor 0
Pybel 2D nF Number of fluorine atoms Atom Count Descriptor 0
Pybel 2D sbonds Number of single bonds Constitutional descriptor Not available
Pybel 2D tbonds Number of triple bonds Constitutional descriptor Not available
PaDEL 3D Ae A total size index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 119.7315
PaDEL 3D Ai A total size index / weighted by relative first ionization potential PaDEL WHIM Descriptor 127.9487
PaDEL 3D Am A total size index / weighted by relative mass PaDEL WHIM Descriptor 77.3266
PaDEL 3D Ap A total size index / weighted by relative polarizabilities PaDEL WHIM Descriptor 97.1175
PaDEL 3D As A total size index / weighted by relative I-state PaDEL WHIM Descriptor 120.0626
PaDEL 3D Au A total size index / unweighted PaDEL WHIM Descriptor 122.4334
PaDEL 3D Av A total size index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 89.2623
PaDEL 3D DPSA-1 Difference of PPSA-1 and PNSA-1 CPSADescriptor 365.2464
PaDEL 3D DPSA-2 Difference of FPSA-2 and PNSA-2 CPSADescriptor 1951.8026
PaDEL 3D DPSA-3 Difference of PPSA-3 and PNSA-3 CPSADescriptor 90.0671
PaDEL 3D De D total accessibility index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 1.4481
PaDEL 3D Di D total accessibility index / weighted by relative first ionization potential PaDEL WHIM Descriptor 1.5834
PaDEL 3D Dm D total accessibility index / weighted by relative mass PaDEL WHIM Descriptor 0.8347
PaDEL 3D Dp D total accessibility index / weighted by relative polarizabilities PaDEL WHIM Descriptor 1.1547
PaDEL 3D Ds D total accessibility index / weighted by relative I-state PaDEL WHIM Descriptor 1.4567
PaDEL 3D Du D total accessibility index / unweighted PaDEL WHIM Descriptor 1.5062
PaDEL 3D Dv D total accessibility index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 1.0274
PaDEL 3D E1e 1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.6142
PaDEL 3D E1i 1st component accessibility directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.653
PaDEL 3D E1m 1st component accessibility directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.4348
PaDEL 3D E1p 1st component accessibility directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.5248
PaDEL 3D E1s 1st component accessibility directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.619
PaDEL 3D E1u 1st component accessibility directional WHIM index / unweighted PaDEL WHIM Descriptor 0.6306
PaDEL 3D E1v 1st component accessibility directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.4866
PaDEL 3D E2e 2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.4731
PaDEL 3D E2i 2nd component accessibility directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.5017
PaDEL 3D E2m 2nd component accessibility directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.3106
PaDEL 3D E2p 2nd component accessibility directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.38
PaDEL 3D E2s 2nd component accessibility directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.4714
PaDEL 3D E2u 2nd component accessibility directional WHIM index / unweighted PaDEL WHIM Descriptor 0.4796
PaDEL 3D E2v 2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.3537
PaDEL 3D E3e 3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.3608
PaDEL 3D E3i 3rd component accessibility directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.4287
PaDEL 3D E3m 3rd component accessibility directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.0893
PaDEL 3D E3p 3rd component accessibility directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.2499
PaDEL 3D E3s 3rd component accessibility directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.3662
PaDEL 3D E3u 3rd component accessibility directional WHIM index / unweighted PaDEL WHIM Descriptor 0.396
PaDEL 3D E3v 3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.1871
PaDEL 3D FNSA-1 PNSA-1 / total molecular surface area CPSADescriptor 0.2625
PaDEL 3D FNSA-2 PNSA-2 / total molecular surface area CPSADescriptor -0.6663
PaDEL 3D FNSA-3 PNSA-3 / total molecular surface area CPSADescriptor -0.0632
PaDEL 3D FPSA-1 PPSA-1 / total molecular surface area CPSADescriptor 0.7375
PaDEL 3D FPSA-2 PPSA-2 / total molecular surface area CPSADescriptor 1.8718
PaDEL 3D FPSA-3 PPSA-3 / total molecular surface area CPSADescriptor 0.0539
PaDEL 3D GRAV-1 Gravitational index of heavy atoms Gravitational Index Descriptor 2434.4831
PaDEL 3D GRAV-2 Square root of gravitational index of heavy atoms Gravitational Index Descriptor 49.3405
PaDEL 3D GRAV-3 Cube root of gravitational index of heavy atoms Gravitational Index Descriptor 13.4525
PaDEL 3D GRAV-4 Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index Descriptor 5869.0112
PaDEL 3D GRAV-5 Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index Descriptor 76.6095
PaDEL 3D GRAV-6 Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index Descriptor 18.038
PaDEL 3D GRAVH-1 Gravitational index - hydrogens included Gravitational Index Descriptor 2703.1685
PaDEL 3D GRAVH-2 Square root of hydrogen-included gravitational index Gravitational Index Descriptor 51.992
PaDEL 3D GRAVH-3 Cube root of hydrogen-included gravitational index Gravitational Index Descriptor 13.9302
PaDEL 3D Ke K global shape index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.5075
PaDEL 3D Ki K global shape index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.5059
PaDEL 3D Km K global shape index / weighted by relative mass PaDEL WHIM Descriptor 0.5307
PaDEL 3D Kp K global shape index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.5218
PaDEL 3D Ks K global shape index / weighted by relative I-state PaDEL WHIM Descriptor 0.509
PaDEL 3D Ku K global shape index / unweighted PaDEL WHIM Descriptor 0.5084
PaDEL 3D Kv K global shape index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.5241
PaDEL 3D L1e 1st component size directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 15.1179
PaDEL 3D L1i 1st component size directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 15.5757
PaDEL 3D L1m 1st component size directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 12.699
PaDEL 3D L1p 1st component size directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 13.958
PaDEL 3D L1s 1st component size directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 15.1739
PaDEL 3D L1u 1st component size directional WHIM index / unweighted PaDEL WHIM Descriptor 15.3043
PaDEL 3D L1v 1st component size directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 13.4498
PaDEL 3D L2e 2nd component size directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 6.0746
PaDEL 3D L2i 2nd component size directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 6.2482
PaDEL 3D L2m 2nd component size directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 4.9997
PaDEL 3D L2p 2nd component size directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 5.4392
PaDEL 3D L2s 2nd component size directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 6.0626
PaDEL 3D L2u 2nd component size directional WHIM index / unweighted PaDEL WHIM Descriptor 6.109
PaDEL 3D L2v 2nd component size directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 5.2621
PaDEL 3D L3e 3rd component size directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 1.3163
PaDEL 3D L3i 3rd component size directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 1.4035
PaDEL 3D L3m 3rd component size directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.7817
PaDEL 3D L3p 3rd component size directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 1.0928
PaDEL 3D L3s 3rd component size directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 1.3218
PaDEL 3D L3u 3rd component size directional WHIM index / unweighted PaDEL WHIM Descriptor 1.3514
PaDEL 3D L3v 3rd component size directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.988
PaDEL 3D LOBMAX The maximum L/B ratio Length Over Breadth Descriptor 1.3855
PaDEL 3D LOBMIN The L/B ratio for the rotation that results in the minimum area Length Over Breadth Descriptor 1.299
PaDEL 3D MOMI-R Radius of gyration Moment Of Inertia Descriptor 8.2221
PaDEL 3D MOMI-X Moment of inertia along X axis Moment Of Inertia Descriptor 6815.9267
PaDEL 3D MOMI-XY X/Y Moment Of Inertia Descriptor 1.2893
PaDEL 3D MOMI-XZ X/Z Moment Of Inertia Descriptor 3.1728
PaDEL 3D MOMI-Y Moment of inertia along Y axis Moment Of Inertia Descriptor 5286.574
PaDEL 3D MOMI-YZ Y/Z Moment Of Inertia Descriptor 2.4609
PaDEL 3D MOMI-Z Moment of inertia along Z axis Moment Of Inertia Descriptor 2148.2374
PaDEL 3D P1e 1st component shape directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.6716
PaDEL 3D P1i 1st component shape directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.6706
PaDEL 3D P1m 1st component shape directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.6872
PaDEL 3D P1p 1st component shape directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.6812
PaDEL 3D P1s 1st component shape directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.6727
PaDEL 3D P1u 1st component shape directional WHIM index / unweighted PaDEL WHIM Descriptor 0.6723
PaDEL 3D P1v 1st component shape directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.6827
PaDEL 3D P2e 2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.2699
PaDEL 3D P2i 2nd component shape directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.269
PaDEL 3D P2m 2nd component shape directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.2705
PaDEL 3D P2p 2nd component shape directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.2655
PaDEL 3D P2s 2nd component shape directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.2688
PaDEL 3D P2u 2nd component shape directional WHIM index / unweighted PaDEL WHIM Descriptor 0.2684
PaDEL 3D P2v 2nd component shape directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.2671
PaDEL 3D PNSA-1 Partial negative surface area -- sum of surface area on negative parts of molecule CPSADescriptor 201.8723
PaDEL 3D PNSA-2 Partial negative surface area * total negative charge on the molecule CPSADescriptor -512.379
PaDEL 3D PNSA-3 Charge weighted partial negative surface area CPSADescriptor -48.6161
PaDEL 3D PPSA-1 Partial positive surface area -- sum of surface area on positive parts of molecule CPSADescriptor 567.1187
PaDEL 3D PPSA-2 Partial positive surface area * total positive charge on the molecule CPSADescriptor 1439.4236
PaDEL 3D PPSA-3 Charge weighted partial positive surface area CPSADescriptor 41.4511
PaDEL 3D RDF100e Radial distribution function - 100 / weighted by relative Sanderson electronegativities RDFDescriptor 15.4746
PaDEL 3D RDF100i Radial distribution function - 100 / weighted by relative first ionization potential RDFDescriptor 19.6948
PaDEL 3D RDF100m Radial distribution function - 100 / weighted by relative mass RDFDescriptor 4.8811
PaDEL 3D RDF100p Radial distribution function - 100 / weighted by relative polarizabilities RDFDescriptor 5.8104
PaDEL 3D RDF100s Radial distribution function - 100 / weighted by relative I-state RDFDescriptor 21.2435
PaDEL 3D RDF100u Radial distribution function - 100 / unweighted RDFDescriptor 15.2798
PaDEL 3D RDF100v Radial distribution function - 100 / weighted by relative van der Waals volumes RDFDescriptor 4.9454
PaDEL 3D RDF105e Radial distribution function - 105 / weighted by relative Sanderson electronegativities RDFDescriptor 14.5086
PaDEL 3D RDF105i Radial distribution function - 105 / weighted by relative first ionization potential RDFDescriptor 19.4287
PaDEL 3D RDF105m Radial distribution function - 105 / weighted by relative mass RDFDescriptor 2.8053
PaDEL 3D RDF105p Radial distribution function - 105 / weighted by relative polarizabilities RDFDescriptor 4.9851
PaDEL 3D RDF105s Radial distribution function - 105 / weighted by relative I-state RDFDescriptor 12.0601
PaDEL 3D RDF105u Radial distribution function - 105 / unweighted RDFDescriptor 14.8919
PaDEL 3D RDF105v Radial distribution function - 105 / weighted by relative van der Waals volumes RDFDescriptor 3.8903
PaDEL 3D RDF10e Radial distribution function - 010 / weighted by relative Sanderson electronegativities RDFDescriptor 12.5032
PaDEL 3D RDF10i Radial distribution function - 010 / weighted by relative first ionization potential RDFDescriptor 15.456
PaDEL 3D RDF10m Radial distribution function - 010 / weighted by relative mass RDFDescriptor 1.121
PaDEL 3D RDF10p Radial distribution function - 010 / weighted by relative polarizabilities RDFDescriptor 4.0434
PaDEL 3D RDF10s Radial distribution function - 010 / weighted by relative I-state RDFDescriptor 12.1504
PaDEL 3D RDF10u Radial distribution function - 010 / unweighted RDFDescriptor 12.0308
PaDEL 3D RDF10v Radial distribution function - 010 / weighted by relative van der Waals volumes RDFDescriptor 2.9793
PaDEL 3D RDF110e Radial distribution function - 110 / weighted by relative Sanderson electronegativities RDFDescriptor 10.3565
PaDEL 3D RDF110i Radial distribution function - 110 / weighted by relative first ionization potential RDFDescriptor 12.7441
PaDEL 3D RDF110m Radial distribution function - 110 / weighted by relative mass RDFDescriptor 3.2385
PaDEL 3D RDF110p Radial distribution function - 110 / weighted by relative polarizabilities RDFDescriptor 4.0656
PaDEL 3D RDF110s Radial distribution function - 110 / weighted by relative I-state RDFDescriptor 11.0736
PaDEL 3D RDF110u Radial distribution function - 110 / unweighted RDFDescriptor 10.1564
PaDEL 3D RDF110v Radial distribution function - 110 / weighted by relative van der Waals volumes RDFDescriptor 3.5601
PaDEL 3D RDF115e Radial distribution function - 115 / weighted by relative Sanderson electronegativities RDFDescriptor 8.242
PaDEL 3D RDF115i Radial distribution function - 115 / weighted by relative first ionization potential RDFDescriptor 11.7131
PaDEL 3D RDF115m Radial distribution function - 115 / weighted by relative mass RDFDescriptor 1.4387
PaDEL 3D RDF115p Radial distribution function - 115 / weighted by relative polarizabilities RDFDescriptor 1.9046
PaDEL 3D RDF115s Radial distribution function - 115 / weighted by relative I-state RDFDescriptor 6.9845
PaDEL 3D RDF115u Radial distribution function - 115 / unweighted RDFDescriptor 8.3645
PaDEL 3D RDF115v Radial distribution function - 115 / weighted by relative van der Waals volumes RDFDescriptor 1.5128
PaDEL 3D RDF120e Radial distribution function - 120 / weighted by relative Sanderson electronegativities RDFDescriptor 3.4601
PaDEL 3D RDF120i Radial distribution function - 120 / weighted by relative first ionization potential RDFDescriptor 4.5937
PaDEL 3D RDF120m Radial distribution function - 120 / weighted by relative mass RDFDescriptor 0.2842
PaDEL 3D RDF120p Radial distribution function - 120 / weighted by relative polarizabilities RDFDescriptor 0.8234
PaDEL 3D RDF120s Radial distribution function - 120 / weighted by relative I-state RDFDescriptor 3.3791
PaDEL 3D RDF120u Radial distribution function - 120 / unweighted RDFDescriptor 3.3285
PaDEL 3D RDF120v Radial distribution function - 120 / weighted by relative van der Waals volumes RDFDescriptor 0.6112
PaDEL 3D RDF125e Radial distribution function - 125 / weighted by relative Sanderson electronegativities RDFDescriptor 4.3189
PaDEL 3D RDF125i Radial distribution function - 125 / weighted by relative first ionization potential RDFDescriptor 6.5379
PaDEL 3D RDF125m Radial distribution function - 125 / weighted by relative mass RDFDescriptor 0.4179
PaDEL 3D RDF125p Radial distribution function - 125 / weighted by relative polarizabilities RDFDescriptor 1.0209
PaDEL 3D RDF125s Radial distribution function - 125 / weighted by relative I-state RDFDescriptor 2.6537
PaDEL 3D RDF125u Radial distribution function - 125 / unweighted RDFDescriptor 4.6665
PaDEL 3D RDF125v Radial distribution function - 125 / weighted by relative van der Waals volumes RDFDescriptor 0.6641
PaDEL 3D RDF130e Radial distribution function - 130 / weighted by relative Sanderson electronegativities RDFDescriptor 0.3886
PaDEL 3D RDF130i Radial distribution function - 130 / weighted by relative first ionization potential RDFDescriptor 0.5711
PaDEL 3D RDF130m Radial distribution function - 130 / weighted by relative mass RDFDescriptor 0.0142
PaDEL 3D RDF130p Radial distribution function - 130 / weighted by relative polarizabilities RDFDescriptor 0.0659
PaDEL 3D RDF130s Radial distribution function - 130 / weighted by relative I-state RDFDescriptor 0.2998
PaDEL 3D RDF130u Radial distribution function - 130 / unweighted RDFDescriptor 0.3915
PaDEL 3D RDF130v Radial distribution function - 130 / weighted by relative van der Waals volumes RDFDescriptor 0.0419
PaDEL 3D RDF135e Radial distribution function - 135 / weighted by relative Sanderson electronegativities RDFDescriptor 1.1293
PaDEL 3D RDF135i Radial distribution function - 135 / weighted by relative first ionization potential RDFDescriptor 1.4809
PaDEL 3D RDF135m Radial distribution function - 135 / weighted by relative mass RDFDescriptor 0.0718
PaDEL 3D RDF135p Radial distribution function - 135 / weighted by relative polarizabilities RDFDescriptor 0.1817
PaDEL 3D RDF135s Radial distribution function - 135 / weighted by relative I-state RDFDescriptor 1.3118
PaDEL 3D RDF135u Radial distribution function - 135 / unweighted RDFDescriptor 1.0145
PaDEL 3D RDF135v Radial distribution function - 135 / weighted by relative van der Waals volumes RDFDescriptor 0.1487
PaDEL 3D RDF140e Radial distribution function - 140 / weighted by relative Sanderson electronegativities RDFDescriptor 7.317e-8
PaDEL 3D RDF140i Radial distribution function - 140 / weighted by relative first ionization potential RDFDescriptor 1.198e-7
PaDEL 3D RDF140m Radial distribution function - 140 / weighted by relative mass RDFDescriptor 5.784e-10
PaDEL 3D RDF140p Radial distribution function - 140 / weighted by relative polarizabilities RDFDescriptor 1.309e-8
PaDEL 3D RDF140s Radial distribution function - 140 / weighted by relative I-state RDFDescriptor 2.627e-8
PaDEL 3D RDF140u Radial distribution function - 140 / unweighted RDFDescriptor 8.213e-8
PaDEL 3D RDF140v Radial distribution function - 140 / weighted by relative van der Waals volumes RDFDescriptor 6.028e-9
PaDEL 3D RDF145e Radial distribution function - 145 / weighted by relative Sanderson electronegativities RDFDescriptor 2.918e-36
PaDEL 3D RDF145i Radial distribution function - 145 / weighted by relative first ionization potential RDFDescriptor 4.776e-36
PaDEL 3D RDF145m Radial distribution function - 145 / weighted by relative mass RDFDescriptor 2.306e-38
PaDEL 3D RDF145p Radial distribution function - 145 / weighted by relative polarizabilities RDFDescriptor 5.220e-37
PaDEL 3D RDF145s Radial distribution function - 145 / weighted by relative I-state RDFDescriptor 1.047e-36
PaDEL 3D RDF145u Radial distribution function - 145 / unweighted RDFDescriptor 3.275e-36
PaDEL 3D RDF145v Radial distribution function - 145 / weighted by relative van der Waals volumes RDFDescriptor 2.403e-37
PaDEL 3D RDF150e Radial distribution function - 150 / weighted by relative Sanderson electronegativities RDFDescriptor 2.244e-86
PaDEL 3D RDF150i Radial distribution function - 150 / weighted by relative first ionization potential RDFDescriptor 3.673e-86
PaDEL 3D RDF150m Radial distribution function - 150 / weighted by relative mass RDFDescriptor 1.774e-88
PaDEL 3D RDF150p Radial distribution function - 150 / weighted by relative polarizabilities RDFDescriptor 4.015e-87
PaDEL 3D RDF150s Radial distribution function - 150 / weighted by relative I-state RDFDescriptor 8.055e-87
PaDEL 3D RDF150u Radial distribution function - 150 / unweighted RDFDescriptor 2.518e-86
PaDEL 3D RDF150v Radial distribution function - 150 / weighted by relative van der Waals volumes RDFDescriptor 1.848e-87
PaDEL 3D RDF155e Radial distribution function - 155 / weighted by relative Sanderson electronegativities RDFDescriptor 3.328e-158
PaDEL 3D RDF155i Radial distribution function - 155 / weighted by relative first ionization potential RDFDescriptor 5.448e-158
PaDEL 3D RDF155m Radial distribution function - 155 / weighted by relative mass RDFDescriptor 2.631e-160
PaDEL 3D RDF155p Radial distribution function - 155 / weighted by relative polarizabilities RDFDescriptor 5.955e-159
PaDEL 3D RDF155s Radial distribution function - 155 / weighted by relative I-state RDFDescriptor 1.195e-158
PaDEL 3D RDF155u Radial distribution function - 155 / unweighted RDFDescriptor 3.735e-158
PaDEL 3D RDF155v Radial distribution function - 155 / weighted by relative van der Waals volumes RDFDescriptor 2.742e-159
PaDEL 3D RDF15e Radial distribution function - 015 / weighted by relative Sanderson electronegativities RDFDescriptor 15.4647
PaDEL 3D RDF15i Radial distribution function - 015 / weighted by relative first ionization potential RDFDescriptor 15.3797
PaDEL 3D RDF15m Radial distribution function - 015 / weighted by relative mass RDFDescriptor 15.4049
PaDEL 3D RDF15p Radial distribution function - 015 / weighted by relative polarizabilities RDFDescriptor 14.5454
PaDEL 3D RDF15s Radial distribution function - 015 / weighted by relative I-state RDFDescriptor 16.1843
PaDEL 3D RDF15u Radial distribution function - 015 / unweighted RDFDescriptor 15.1342
PaDEL 3D RDF15v Radial distribution function - 015 / weighted by relative van der Waals volumes RDFDescriptor 14.7791
PaDEL 3D RDF20e Radial distribution function - 020 / weighted by relative Sanderson electronegativities RDFDescriptor 9.2111
PaDEL 3D RDF20i Radial distribution function - 020 / weighted by relative first ionization potential RDFDescriptor 12.8658
PaDEL 3D RDF20m Radial distribution function - 020 / weighted by relative mass RDFDescriptor 0.5666
PaDEL 3D RDF20p Radial distribution function - 020 / weighted by relative polarizabilities RDFDescriptor 3.0601
PaDEL 3D RDF20s Radial distribution function - 020 / weighted by relative I-state RDFDescriptor 4.9614
PaDEL 3D RDF20u Radial distribution function - 020 / unweighted RDFDescriptor 9.8808
PaDEL 3D RDF20v Radial distribution function - 020 / weighted by relative van der Waals volumes RDFDescriptor 1.9689
PaDEL 3D RDF25e Radial distribution function - 025 / weighted by relative Sanderson electronegativities RDFDescriptor 44.8229
PaDEL 3D RDF25i Radial distribution function - 025 / weighted by relative first ionization potential RDFDescriptor 49.1114
PaDEL 3D RDF25m Radial distribution function - 025 / weighted by relative mass RDFDescriptor 31.2289
PaDEL 3D RDF25p Radial distribution function - 025 / weighted by relative polarizabilities RDFDescriptor 29.6332
PaDEL 3D RDF25s Radial distribution function - 025 / weighted by relative I-state RDFDescriptor 53.0018
PaDEL 3D RDF25u Radial distribution function - 025 / unweighted RDFDescriptor 42.8526
PaDEL 3D RDF25v Radial distribution function - 025 / weighted by relative van der Waals volumes RDFDescriptor 29.6493
PaDEL 3D RDF30e Radial distribution function - 030 / weighted by relative Sanderson electronegativities RDFDescriptor 12.2707
PaDEL 3D RDF30i Radial distribution function - 030 / weighted by relative first ionization potential RDFDescriptor 15.1565
PaDEL 3D RDF30m Radial distribution function - 030 / weighted by relative mass RDFDescriptor 4.4075
PaDEL 3D RDF30p Radial distribution function - 030 / weighted by relative polarizabilities RDFDescriptor 5.5837
PaDEL 3D RDF30s Radial distribution function - 030 / weighted by relative I-state RDFDescriptor 11.7818
PaDEL 3D RDF30u Radial distribution function - 030 / unweighted RDFDescriptor 12.1364
PaDEL 3D RDF30v Radial distribution function - 030 / weighted by relative van der Waals volumes RDFDescriptor 4.9965
PaDEL 3D RDF35e Radial distribution function - 035 / weighted by relative Sanderson electronegativities RDFDescriptor 28.645
PaDEL 3D RDF35i Radial distribution function - 035 / weighted by relative first ionization potential RDFDescriptor 36.0561
PaDEL 3D RDF35m Radial distribution function - 035 / weighted by relative mass RDFDescriptor 11.0393
PaDEL 3D RDF35p Radial distribution function - 035 / weighted by relative polarizabilities RDFDescriptor 10.2352
PaDEL 3D RDF35s Radial distribution function - 035 / weighted by relative I-state RDFDescriptor 35.2236
PaDEL 3D RDF35u Radial distribution function - 035 / unweighted RDFDescriptor 27.9842
PaDEL 3D RDF35v Radial distribution function - 035 / weighted by relative van der Waals volumes RDFDescriptor 9.6462
PaDEL 3D RDF40e Radial distribution function - 040 / weighted by relative Sanderson electronegativities RDFDescriptor 19.2911
PaDEL 3D RDF40i Radial distribution function - 040 / weighted by relative first ionization potential RDFDescriptor 24.5803
PaDEL 3D RDF40m Radial distribution function - 040 / weighted by relative mass RDFDescriptor 5.3504
PaDEL 3D RDF40p Radial distribution function - 040 / weighted by relative polarizabilities RDFDescriptor 8.5992
PaDEL 3D RDF40s Radial distribution function - 040 / weighted by relative I-state RDFDescriptor 15.5446
PaDEL 3D RDF40u Radial distribution function - 040 / unweighted RDFDescriptor 19.8743
PaDEL 3D RDF40v Radial distribution function - 040 / weighted by relative van der Waals volumes RDFDescriptor 6.9691
PaDEL 3D RDF45e Radial distribution function - 045 / weighted by relative Sanderson electronegativities RDFDescriptor 26.1245
PaDEL 3D RDF45i Radial distribution function - 045 / weighted by relative first ionization potential RDFDescriptor 32.0933
PaDEL 3D RDF45m Radial distribution function - 045 / weighted by relative mass RDFDescriptor 7.7089
PaDEL 3D RDF45p Radial distribution function - 045 / weighted by relative polarizabilities RDFDescriptor 12.5359
PaDEL 3D RDF45s Radial distribution function - 045 / weighted by relative I-state RDFDescriptor 22.3317
PaDEL 3D RDF45u Radial distribution function - 045 / unweighted RDFDescriptor 26.1992
PaDEL 3D RDF45v Radial distribution function - 045 / weighted by relative van der Waals volumes RDFDescriptor 10.6022
PaDEL 3D RDF50e Radial distribution function - 050 / weighted by relative Sanderson electronegativities RDFDescriptor 32.6632
PaDEL 3D RDF50i Radial distribution function - 050 / weighted by relative first ionization potential RDFDescriptor 36.6632
PaDEL 3D RDF50m Radial distribution function - 050 / weighted by relative mass RDFDescriptor 18.7708
PaDEL 3D RDF50p Radial distribution function - 050 / weighted by relative polarizabilities RDFDescriptor 16.8411
PaDEL 3D RDF50s Radial distribution function - 050 / weighted by relative I-state RDFDescriptor 44.5024
PaDEL 3D RDF50u Radial distribution function - 050 / unweighted RDFDescriptor 30.354
PaDEL 3D RDF50v Radial distribution function - 050 / weighted by relative van der Waals volumes RDFDescriptor 16.9786
PaDEL 3D RDF55e Radial distribution function - 055 / weighted by relative Sanderson electronegativities RDFDescriptor 32.8754
PaDEL 3D RDF55i Radial distribution function - 055 / weighted by relative first ionization potential RDFDescriptor 37.8917
PaDEL 3D RDF55m Radial distribution function - 055 / weighted by relative mass RDFDescriptor 13.2131
PaDEL 3D RDF55p Radial distribution function - 055 / weighted by relative polarizabilities RDFDescriptor 12.7168
PaDEL 3D RDF55s Radial distribution function - 055 / weighted by relative I-state RDFDescriptor 44.7515
PaDEL 3D RDF55u Radial distribution function - 055 / unweighted RDFDescriptor 30.0198
PaDEL 3D RDF55v Radial distribution function - 055 / weighted by relative van der Waals volumes RDFDescriptor 12.2772
PaDEL 3D RDF60e Radial distribution function - 060 / weighted by relative Sanderson electronegativities RDFDescriptor 22.2597
PaDEL 3D RDF60i Radial distribution function - 060 / weighted by relative first ionization potential RDFDescriptor 26.1147
PaDEL 3D RDF60m Radial distribution function - 060 / weighted by relative mass RDFDescriptor 8.9848
PaDEL 3D RDF60p Radial distribution function - 060 / weighted by relative polarizabilities RDFDescriptor 10.2944
PaDEL 3D RDF60s Radial distribution function - 060 / weighted by relative I-state RDFDescriptor 23.881
PaDEL 3D RDF60u Radial distribution function - 060 / unweighted RDFDescriptor 21.3102
PaDEL 3D RDF60v Radial distribution function - 060 / weighted by relative van der Waals volumes RDFDescriptor 9.5528
PaDEL 3D RDF65e Radial distribution function - 065 / weighted by relative Sanderson electronegativities RDFDescriptor 30.3392
PaDEL 3D RDF65i Radial distribution function - 065 / weighted by relative first ionization potential RDFDescriptor 35.917
PaDEL 3D RDF65m Radial distribution function - 065 / weighted by relative mass RDFDescriptor 12.6146
PaDEL 3D RDF65p Radial distribution function - 065 / weighted by relative polarizabilities RDFDescriptor 14.8214
PaDEL 3D RDF65s Radial distribution function - 065 / weighted by relative I-state RDFDescriptor 33.7694
PaDEL 3D RDF65u Radial distribution function - 065 / unweighted RDFDescriptor 29.5316
PaDEL 3D RDF65v Radial distribution function - 065 / weighted by relative van der Waals volumes RDFDescriptor 13.5711
PaDEL 3D RDF70e Radial distribution function - 070 / weighted by relative Sanderson electronegativities RDFDescriptor 18.5234
PaDEL 3D RDF70i Radial distribution function - 070 / weighted by relative first ionization potential RDFDescriptor 21.9627
PaDEL 3D RDF70m Radial distribution function - 070 / weighted by relative mass RDFDescriptor 6.5723
PaDEL 3D RDF70p Radial distribution function - 070 / weighted by relative polarizabilities RDFDescriptor 8.1818
PaDEL 3D RDF70s Radial distribution function - 070 / weighted by relative I-state RDFDescriptor 19.9283
PaDEL 3D RDF70u Radial distribution function - 070 / unweighted RDFDescriptor 17.7606
PaDEL 3D RDF70v Radial distribution function - 070 / weighted by relative van der Waals volumes RDFDescriptor 7.416
PaDEL 3D RDF75e Radial distribution function - 075 / weighted by relative Sanderson electronegativities RDFDescriptor 28.1395
PaDEL 3D RDF75i Radial distribution function - 075 / weighted by relative first ionization potential RDFDescriptor 34.7031
PaDEL 3D RDF75m Radial distribution function - 075 / weighted by relative mass RDFDescriptor 6.3781
PaDEL 3D RDF75p Radial distribution function - 075 / weighted by relative polarizabilities RDFDescriptor 11.556
PaDEL 3D RDF75s Radial distribution function - 075 / weighted by relative I-state RDFDescriptor 24.8711
PaDEL 3D RDF75u Radial distribution function - 075 / unweighted RDFDescriptor 27.7658
PaDEL 3D RDF75v Radial distribution function - 075 / weighted by relative van der Waals volumes RDFDescriptor 9.4309
PaDEL 3D RDF80e Radial distribution function - 080 / weighted by relative Sanderson electronegativities RDFDescriptor 17.5384
PaDEL 3D RDF80i Radial distribution function - 080 / weighted by relative first ionization potential RDFDescriptor 22.8498
PaDEL 3D RDF80m Radial distribution function - 080 / weighted by relative mass RDFDescriptor 4.0252
PaDEL 3D RDF80p Radial distribution function - 080 / weighted by relative polarizabilities RDFDescriptor 7.1629
PaDEL 3D RDF80s Radial distribution function - 080 / weighted by relative I-state RDFDescriptor 13.6865
PaDEL 3D RDF80u Radial distribution function - 080 / unweighted RDFDescriptor 17.8972
PaDEL 3D RDF80v Radial distribution function - 080 / weighted by relative van der Waals volumes RDFDescriptor 5.8055
PaDEL 3D RDF85e Radial distribution function - 085 / weighted by relative Sanderson electronegativities RDFDescriptor 29.0954
PaDEL 3D RDF85i Radial distribution function - 085 / weighted by relative first ionization potential RDFDescriptor 35.8544
PaDEL 3D RDF85m Radial distribution function - 085 / weighted by relative mass RDFDescriptor 10.3786
PaDEL 3D RDF85p Radial distribution function - 085 / weighted by relative polarizabilities RDFDescriptor 12.0639
PaDEL 3D RDF85s Radial distribution function - 085 / weighted by relative I-state RDFDescriptor 35.5672
PaDEL 3D RDF85u Radial distribution function - 085 / unweighted RDFDescriptor 28.3115
PaDEL 3D RDF85v Radial distribution function - 085 / weighted by relative van der Waals volumes RDFDescriptor 10.7952
PaDEL 3D RDF90e Radial distribution function - 090 / weighted by relative Sanderson electronegativities RDFDescriptor 21.4097
PaDEL 3D RDF90i Radial distribution function - 090 / weighted by relative first ionization potential RDFDescriptor 27.7925
PaDEL 3D RDF90m Radial distribution function - 090 / weighted by relative mass RDFDescriptor 5.9996
PaDEL 3D RDF90p Radial distribution function - 090 / weighted by relative polarizabilities RDFDescriptor 9.2301
PaDEL 3D RDF90s Radial distribution function - 090 / weighted by relative I-state RDFDescriptor 16.8824
PaDEL 3D RDF90u Radial distribution function - 090 / unweighted RDFDescriptor 21.9522
PaDEL 3D RDF90v Radial distribution function - 090 / weighted by relative van der Waals volumes RDFDescriptor 7.7132
PaDEL 3D RDF95e Radial distribution function - 095 / weighted by relative Sanderson electronegativities RDFDescriptor 23.3469
PaDEL 3D RDF95i Radial distribution function - 095 / weighted by relative first ionization potential RDFDescriptor 28.8731
PaDEL 3D RDF95m Radial distribution function - 095 / weighted by relative mass RDFDescriptor 7.4789
PaDEL 3D RDF95p Radial distribution function - 095 / weighted by relative polarizabilities RDFDescriptor 9.2291
PaDEL 3D RDF95s Radial distribution function - 095 / weighted by relative I-state RDFDescriptor 29.6044
PaDEL 3D RDF95u Radial distribution function - 095 / unweighted RDFDescriptor 22.8213
PaDEL 3D RDF95v Radial distribution function - 095 / weighted by relative van der Waals volumes RDFDescriptor 8.0021
PaDEL 3D RHSA THSA / total molecular surface area CPSADescriptor 0.7044
PaDEL 3D RNCG Relative negative charge -- most negative charge / total negative charge CPSADescriptor 0.1418
PaDEL 3D RNCS Relative negative charge surface area -- most negative surface area * RNCG CPSADescriptor 4.5635
PaDEL 3D RPCG Relative positive charge -- most positive charge / total positive charge CPSADescriptor 0.0859
PaDEL 3D RPCS Relative positive charge surface area -- most positive surface area * RPCG CPSADescriptor 2.1007
PaDEL 3D RPSA TPSA / total molecular surface area CPSADescriptor 0.2956
PaDEL 3D TDB10e 3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 67.3103
PaDEL 3D TDB10i 3D topological distance based autocorrelation - lag 10 / weighted by first ionization potential Autocorrelation3DDescriptor 1397.4077
PaDEL 3D TDB10m 3D topological distance based autocorrelation - lag 10 / weighted by mass Autocorrelation3DDescriptor 375.1414
PaDEL 3D TDB10p 3D topological distance based autocorrelation - lag 10 / weighted by polarizabilities Autocorrelation3DDescriptor 10.9605
PaDEL 3D TDB10r 3D topological distance based autocorrelation - lag 10 / weighted by covalent radius Autocorrelation3DDescriptor 2.4997
PaDEL 3D TDB10s 3D topological distance based autocorrelation - lag 10 / weighted by I-state Autocorrelation3DDescriptor 25.9608
PaDEL 3D TDB10u 3D topological distance based autocorrelation - lag 10 / unweighted Autocorrelation3DDescriptor 8.8596
PaDEL 3D TDB10v 3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1421.1971
PaDEL 3D TDB1e 3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 9.9346
PaDEL 3D TDB1i 3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential Autocorrelation3DDescriptor 179.5426
PaDEL 3D TDB1m 3D topological distance based autocorrelation - lag 1 / weighted by mass Autocorrelation3DDescriptor 129.1188
PaDEL 3D TDB1p 3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities Autocorrelation3DDescriptor 2.4546
PaDEL 3D TDB1r 3D topological distance based autocorrelation - lag 1 / weighted by covalent radius Autocorrelation3DDescriptor 0.544
PaDEL 3D TDB1s 3D topological distance based autocorrelation - lag 1 / weighted by I-state Autocorrelation3DDescriptor 4.6001
PaDEL 3D TDB1u 3D topological distance based autocorrelation - lag 1 / unweighted Autocorrelation3DDescriptor 1.2651
PaDEL 3D TDB1v 3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes Autocorrelation3DDescriptor 368.2092
PaDEL 3D TDB2e 3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 17.1733
PaDEL 3D TDB2i 3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential Autocorrelation3DDescriptor 327.1168
PaDEL 3D TDB2m 3D topological distance based autocorrelation - lag 2 / weighted by mass Autocorrelation3DDescriptor 202.9174
PaDEL 3D TDB2p 3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities Autocorrelation3DDescriptor 3.8229
PaDEL 3D TDB2r 3D topological distance based autocorrelation - lag 2 / weighted by covalent radius Autocorrelation3DDescriptor 0.8621
PaDEL 3D TDB2s 3D topological distance based autocorrelation - lag 2 / weighted by I-state Autocorrelation3DDescriptor 7.5965
PaDEL 3D TDB2u 3D topological distance based autocorrelation - lag 2 / unweighted Autocorrelation3DDescriptor 2.2279
PaDEL 3D TDB2v 3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes Autocorrelation3DDescriptor 566.7428
PaDEL 3D TDB3e 3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 24.9792
PaDEL 3D TDB3i 3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential Autocorrelation3DDescriptor 466.3545
PaDEL 3D TDB3m 3D topological distance based autocorrelation - lag 3 / weighted by mass Autocorrelation3DDescriptor 275.1502
PaDEL 3D TDB3p 3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities Autocorrelation3DDescriptor 5.0545
PaDEL 3D TDB3r 3D topological distance based autocorrelation - lag 3 / weighted by covalent radius Autocorrelation3DDescriptor 1.1875
PaDEL 3D TDB3s 3D topological distance based autocorrelation - lag 3 / weighted by I-state Autocorrelation3DDescriptor 12.4214
PaDEL 3D TDB3u 3D topological distance based autocorrelation - lag 3 / unweighted Autocorrelation3DDescriptor 3.1571
PaDEL 3D TDB3v 3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes Autocorrelation3DDescriptor 751.3693
PaDEL 3D TDB4e 3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 31.0628
PaDEL 3D TDB4i 3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential Autocorrelation3DDescriptor 613.5517
PaDEL 3D TDB4m 3D topological distance based autocorrelation - lag 4 / weighted by mass Autocorrelation3DDescriptor 291.745
PaDEL 3D TDB4p 3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities Autocorrelation3DDescriptor 5.2642
PaDEL 3D TDB4r 3D topological distance based autocorrelation - lag 4 / weighted by covalent radius Autocorrelation3DDescriptor 1.269
PaDEL 3D TDB4s 3D topological distance based autocorrelation - lag 4 / weighted by I-state Autocorrelation3DDescriptor 16.898
PaDEL 3D TDB4u 3D topological distance based autocorrelation - lag 4 / unweighted Autocorrelation3DDescriptor 3.9225
PaDEL 3D TDB4v 3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes Autocorrelation3DDescriptor 767.9749
PaDEL 3D TDB5e 3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 37.5355
PaDEL 3D TDB5i 3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential Autocorrelation3DDescriptor 749.1217
PaDEL 3D TDB5m 3D topological distance based autocorrelation - lag 5 / weighted by mass Autocorrelation3DDescriptor 330.4565
PaDEL 3D TDB5p 3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities Autocorrelation3DDescriptor 6.3311
PaDEL 3D TDB5r 3D topological distance based autocorrelation - lag 5 / weighted by covalent radius Autocorrelation3DDescriptor 1.5172
PaDEL 3D TDB5s 3D topological distance based autocorrelation - lag 5 / weighted by I-state Autocorrelation3DDescriptor 18.5155
PaDEL 3D TDB5u 3D topological distance based autocorrelation - lag 5 / unweighted Autocorrelation3DDescriptor 4.7505
PaDEL 3D TDB5v 3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes Autocorrelation3DDescriptor 922.9042
PaDEL 3D TDB6e 3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 46.2684
PaDEL 3D TDB6i 3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential Autocorrelation3DDescriptor 882.4284
PaDEL 3D TDB6m 3D topological distance based autocorrelation - lag 6 / weighted by mass Autocorrelation3DDescriptor 461.3557
PaDEL 3D TDB6p 3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities Autocorrelation3DDescriptor 8.5002
PaDEL 3D TDB6r 3D topological distance based autocorrelation - lag 6 / weighted by covalent radius Autocorrelation3DDescriptor 2.0354
PaDEL 3D TDB6s 3D topological distance based autocorrelation - lag 6 / weighted by I-state Autocorrelation3DDescriptor 26.1851
PaDEL 3D TDB6u 3D topological distance based autocorrelation - lag 6 / unweighted Autocorrelation3DDescriptor 5.8057
PaDEL 3D TDB6v 3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1255.0882
PaDEL 3D TDB7e 3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 52.8684
PaDEL 3D TDB7i 3D topological distance based autocorrelation - lag 7 / weighted by first ionization potential Autocorrelation3DDescriptor 1017.0843
PaDEL 3D TDB7m 3D topological distance based autocorrelation - lag 7 / weighted by mass Autocorrelation3DDescriptor 406.8552
PaDEL 3D TDB7p 3D topological distance based autocorrelation - lag 7 / weighted by polarizabilities Autocorrelation3DDescriptor 8.6352
PaDEL 3D TDB7r 3D topological distance based autocorrelation - lag 7 / weighted by covalent radius Autocorrelation3DDescriptor 2.1087
PaDEL 3D TDB7s 3D topological distance based autocorrelation - lag 7 / weighted by I-state Autocorrelation3DDescriptor 27.6252
PaDEL 3D TDB7u 3D topological distance based autocorrelation - lag 7 / unweighted Autocorrelation3DDescriptor 6.5535
PaDEL 3D TDB7v 3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1230.5539
PaDEL 3D TDB8e 3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 56.1022
PaDEL 3D TDB8i 3D topological distance based autocorrelation - lag 8 / weighted by first ionization potential Autocorrelation3DDescriptor 1158.4103
PaDEL 3D TDB8m 3D topological distance based autocorrelation - lag 8 / weighted by mass Autocorrelation3DDescriptor 341.3377
PaDEL 3D TDB8p 3D topological distance based autocorrelation - lag 8 / weighted by polarizabilities Autocorrelation3DDescriptor 8.0493
PaDEL 3D TDB8r 3D topological distance based autocorrelation - lag 8 / weighted by covalent radius Autocorrelation3DDescriptor 1.9589
PaDEL 3D TDB8s 3D topological distance based autocorrelation - lag 8 / weighted by I-state Autocorrelation3DDescriptor 26.3879
PaDEL 3D TDB8u 3D topological distance based autocorrelation - lag 8 / unweighted Autocorrelation3DDescriptor 7.17
PaDEL 3D TDB8v 3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1086.5928
PaDEL 3D TDB9e 3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 64.565
PaDEL 3D TDB9i 3D topological distance based autocorrelation - lag 9 / weighted by first ionization potential Autocorrelation3DDescriptor 1350.5117
PaDEL 3D TDB9m 3D topological distance based autocorrelation - lag 9 / weighted by mass Autocorrelation3DDescriptor 357.5505
PaDEL 3D TDB9p 3D topological distance based autocorrelation - lag 9 / weighted by polarizabilities Autocorrelation3DDescriptor 9.2794
PaDEL 3D TDB9r 3D topological distance based autocorrelation - lag 9 / weighted by covalent radius Autocorrelation3DDescriptor 2.2156
PaDEL 3D TDB9s 3D topological distance based autocorrelation - lag 9 / weighted by I-state Autocorrelation3DDescriptor 28.5001
PaDEL 3D TDB9u 3D topological distance based autocorrelation - lag 9 / unweighted Autocorrelation3DDescriptor 8.2942
PaDEL 3D TDB9v 3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1233.9055
PaDEL 3D THSA Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSADescriptor 541.6957
PaDEL 3D TPSA Topological polar surface area Molecular property descriptor 227.2953
PaDEL 3D TPSA Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 CPSADescriptor 227.2953
PaDEL 3D Te T total size index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 22.5088
PaDEL 3D Ti T total size index / weighted by relative first ionization potential PaDEL WHIM Descriptor 23.2273
PaDEL 3D Tm T total size index / weighted by relative mass PaDEL WHIM Descriptor 18.4804
PaDEL 3D Tp T total size index / weighted by relative polarizabilities PaDEL WHIM Descriptor 20.49
PaDEL 3D Ts T total size index / weighted by relative I-state PaDEL WHIM Descriptor 22.5582
PaDEL 3D Tu T total size index / unweighted PaDEL WHIM Descriptor 22.7648
PaDEL 3D Tv T total size index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 19.7
PaDEL 3D Ve V total size index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 263.1258
PaDEL 3D Vi V total size index / weighted by relative first ionization potential PaDEL WHIM Descriptor 287.7608
PaDEL 3D Vm V total size index / weighted by relative mass PaDEL WHIM Descriptor 145.4385
PaDEL 3D Vp V total size index / weighted by relative polarizabilities PaDEL WHIM Descriptor 200.5738
PaDEL 3D Vs V total size index / weighted by relative I-state PaDEL WHIM Descriptor 264.2133
PaDEL 3D Vu V total size index / unweighted PaDEL WHIM Descriptor 271.5505
PaDEL 3D Vv V total size index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 178.8901
PaDEL 3D WNSA-1 PNSA-1 * total molecular surface area /1000 CPSADescriptor 155.238
PaDEL 3D WNSA-2 PNSA-2 * total molecular surface area / 1000 CPSADescriptor -394.0148
PaDEL 3D WNSA-3 PNSA-3 * total molecular surface area / 1000 CPSADescriptor -37.3853
PaDEL 3D WPSA-1 PPSA-1 * total molecular surface area / 1000 CPSADescriptor 436.1092
PaDEL 3D WPSA-2 PPSA-2 * total molecular surface area /1000 CPSADescriptor 1106.9037
PaDEL 3D WPSA-3 PPSA-3 * total molecular surface area / 1000 CPSADescriptor 31.8755
PaDEL 3D geomDiameter Geometrical diameter (maximum geometric eccentricity) PaDEL Petitjean Shape Index Descriptor 13.5961
PaDEL 3D geomRadius Geometrical radius (minimum geometric eccentricity) PaDEL Petitjean Shape Index Descriptor 7.5339
PaDEL 3D geomShape Petitjean geometric shape index PaDEL Petitjean Shape Index Descriptor 0.8046
RDKit 2D Asphericity Molecular asphericity Geometrical descriptor 0.4109
RDKit 2D BalabanJ Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982). Topological descriptor 2.4313
RDKit 2D BertzCT A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981). Topological descriptor 1215.084
RDKit 2D CalcNumBridgeheadAtoms Number of bridgehead atoms Topological descriptor 0
RDKit 2D CalcNumSpiroAtoms Number of spiro atoms Topological descriptor 0
RDKit 2D Chi0 From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 21.4553
RDKit 2D Chi0n Similar to Hall Kier Chi0v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). Connectivity descriptor 16.829
RDKit 2D Chi0v From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 16.829
RDKit 2D Chi1 From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 13.612
RDKit 2D Chi1n Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991). Connectivity descriptor 9.2625
RDKit 2D Chi1v From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 9.2625
RDKit 2D Chi2n Similar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). Connectivity descriptor 7.5944
RDKit 2D Chi2v From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 7.5944
RDKit 2D Chi3n Similar to Hall Kier Chi3v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). Connectivity descriptor 4.7934
RDKit 2D Chi3v From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 4.7934
RDKit 2D Chi4n Similar to Hall Kier Chi4v, but uses nVal instead of valence.This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). Connectivity descriptor 3.2439
RDKit 2D Chi4v From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 3.2439
RDKit 2D EState_VSA1 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 16.9278
RDKit 2D EState_VSA10 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 25.2206
RDKit 2D EState_VSA11 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 0
RDKit 2D EState_VSA2 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 57.4061
RDKit 2D EState_VSA3 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 0
RDKit 2D EState_VSA4 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 17.2126
RDKit 2D EState_VSA5 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 6.0664
RDKit 2D EState_VSA6 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 0
RDKit 2D EState_VSA7 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 39.847
RDKit 2D EState_VSA8 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 0
RDKit 2D EState_VSA9 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 4.4172
RDKit 2D Eccentricity Molecular eccentricity Geometrical descriptor 0.965
RDKit 2D ExactMolWt The molecule's exact molecular weight. Molecular property descriptor 396.1573
RDKit 2D FpDensityMorgan1 Morgan fingerprint density Topological descriptor 0.7931
RDKit 2D FpDensityMorgan2 Morgan fingerprint density Topological descriptor 1.3103
RDKit 2D FpDensityMorgan3 Morgan fingerprint density Topological descriptor 1.8966
RDKit 2D FractionCSP3 The fraction of C atoms that are SP3 hybridized. Constitutional descriptor 0.2609
RDKit 2D HallKierAlpha The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991). Topological descriptor -3.41
RDKit 2D HeavyAtomCount Number of heavy atoms of a molecule. Constitutional descriptor 29
RDKit 2D HeavyAtomMolWt The average molecular weight of the molecule ignoring hydrogens Constitutional descriptor 372.247
RDKit 2D InertialShapeFactor Inertial shape factor Geometrical descriptor 0.0004
RDKit 2D Ipc the information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule. Topological descriptor 2.6115
RDKit 2D Ipc the information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule. Topological descriptor 1912234.0186
RDKit 2D Kappa1 Hall-Kier Kappa1 value Topological descriptor 20.3275
RDKit 2D Kappa2 Hall-Kier Kappa2 value Topological descriptor 7.544
RDKit 2D Kappa3 Hall-Kier Kappa2 value Topological descriptor 3.6555
RDKit 2D LabuteASA Labute's Approximate Surface Area (ASA from MOE) MOE-type descriptor 167.2082
RDKit 2D MaxAbsEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor 13.309
RDKit 2D MaxAbsPartialCharge Returns molecular charge descriptors Topological descriptor 0.5074
RDKit 2D MaxEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor 13.309
RDKit 2D MaxPartialCharge Returns molecular charge descriptors Topological descriptor 0.2042
RDKit 2D MinAbsEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor 0.0031
RDKit 2D MinAbsPartialCharge Returns molecular charge descriptors Topological descriptor 0.2042
RDKit 2D MinEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor -0.5374
RDKit 2D MinPartialCharge Returns molecular charge descriptors Topological descriptor -0.5074
RDKit 2D MolLogP Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999) Molecular property descriptor 4.786
RDKit 2D MolMR Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999) Molecular property descriptor 112.9192
RDKit 2D MolWt The average molecular weight of the molecule Molecular property descriptor 396.439
RDKit 2D NHOHCount Number of NHs or OHs Constitutional descriptor 4
RDKit 2D NOCount Number of Nitrogens and Oxygens Constitutional descriptor 6
RDKit 2D NPR1 Normalized principal moments ratio 1 Geometrical descriptor 0.2622
RDKit 2D NPR2 Normalized principal moments ratio 2 Geometrical descriptor 0.7983
RDKit 2D NumAliphaticCarbocycles The number of aliphatic (containing at least one non-aromatic bond) carbocycles for a molecule Constitutional descriptor 0
RDKit 2D NumAliphaticHeterocycles The number of aliphatic (containing at least one non-aromatic bond) heterocycles for a molecule Constitutional descriptor 0
RDKit 2D NumAliphaticRings The number of aliphatic (containing at least one non-aromatic bond) rings for a molecule Constitutional descriptor 0
RDKit 2D NumAromaticCarbocycles The number of aromatic carbocycles for a molecule Constitutional descriptor 2
RDKit 2D NumAromaticHeterocycles The number of aromatic heterocycles for a molecule Constitutional descriptor 1
RDKit 2D NumAromaticRings The number of aromatic rings for a molecule Constitutional descriptor 3
RDKit 2D NumHAcceptors Number of Hydrogen Bond Acceptors Constitutional descriptor 6
RDKit 2D NumHDonors Number of Hydrogen Bond Donors Constitutional descriptor 4
RDKit 2D NumHeteroatoms Number of Heteroatoms Constitutional descriptor 6
RDKit 2D NumRadicalElectrons The number of radical electrons the molecule has (says nothing about spin state) Constitutional descriptor 0
RDKit 2D NumRotatableBonds Number of Rotatable Bonds Constitutional descriptor 4
RDKit 2D NumSaturatedCarbocycles The number of saturated carbocycles for a molecule Constitutional descriptor 0
RDKit 2D NumSaturatedHeterocycles The number of saturated heterocycles for a molecule Constitutional descriptor 0
RDKit 2D NumSaturatedRings The number of saturated rings for a molecule Constitutional descriptor 0
RDKit 2D NumValenceElectrons The number of valence electrons the molecule has Constitutional descriptor 152
RDKit 2D PBF Plane of Best Fit Geometrical descriptor 0.9085
RDKit 2D PEOE_VSA1 MOE Charge VSA Descriptor 1 MOE-type descriptor 24.8433
RDKit 2D PEOE_VSA10 MOE Charge VSA Descriptor 10 MOE-type descriptor 28.0513
RDKit 2D PEOE_VSA11 MOE Charge VSA Descriptor 11 MOE-type descriptor 11.499
RDKit 2D PEOE_VSA12 MOE Charge VSA Descriptor 12 MOE-type descriptor 5.4288
RDKit 2D PEOE_VSA13 MOE Charge VSA Descriptor 13 MOE-type descriptor 0
RDKit 2D PEOE_VSA14 MOE Charge VSA Descriptor 14 MOE-type descriptor 0
RDKit 2D PEOE_VSA2 MOE Charge VSA Descriptor 2 MOE-type descriptor 4.7945
RDKit 2D PEOE_VSA3 MOE Charge VSA Descriptor 3 MOE-type descriptor 0
RDKit 2D PEOE_VSA4 MOE Charge VSA Descriptor 4 MOE-type descriptor 0
RDKit 2D PEOE_VSA5 MOE Charge VSA Descriptor 5 MOE-type descriptor 0
RDKit 2D PEOE_VSA6 MOE Charge VSA Descriptor 6 MOE-type descriptor 23.2982
RDKit 2D PEOE_VSA7 MOE Charge VSA Descriptor 7 MOE-type descriptor 40.5366
RDKit 2D PEOE_VSA8 MOE Charge VSA Descriptor 8 MOE-type descriptor 23.2596
RDKit 2D PEOE_VSA9 MOE Charge VSA Descriptor 9 MOE-type descriptor 5.3862
RDKit 2D PMI1 First Principal moment of Inertia Geometrical descriptor 2005.3348
RDKit 2D PMI2 Second Principal moment of Inertia Geometrical descriptor 6104.5045
RDKit 2D PMI3 Third Principal moment of Inertia Geometrical descriptor 7646.761
RDKit 2D RadiusOfGyration Radius of gyration Geometrical descriptor 4.4579
RDKit 2D RingCount The number of rings for a molecule Constitutional descriptor 3
RDKit 2D SMR_VSA1 MOE MR VSA Descriptor 1 MOE-type descriptor 24.8433
RDKit 2D SMR_VSA10 MOE MR VSA Descriptor 10 MOE-type descriptor 21.9385
RDKit 2D SMR_VSA2 MOE MR VSA Descriptor 2 MOE-type descriptor 0
RDKit 2D SMR_VSA3 MOE MR VSA Descriptor 3 MOE-type descriptor 0
RDKit 2D SMR_VSA4 MOE MR VSA Descriptor 4 MOE-type descriptor 0
RDKit 2D SMR_VSA5 MOE MR VSA Descriptor 5 MOE-type descriptor 40.5366
RDKit 2D SMR_VSA6 MOE MR VSA Descriptor 6 MOE-type descriptor 0
RDKit 2D SMR_VSA7 MOE MR VSA Descriptor 7 MOE-type descriptor 56.7812
RDKit 2D SMR_VSA8 MOE MR VSA Descriptor 8 MOE-type descriptor 0
RDKit 2D SMR_VSA9 MOE MR VSA Descriptor 9 MOE-type descriptor 22.998
RDKit 2D SlogP_VSA1 MOE logP VSA Descriptor 1 MOE-type descriptor 5.4288
RDKit 2D SlogP_VSA10 MOE logP VSA Descriptor 10 MOE-type descriptor 0
RDKit 2D SlogP_VSA11 MOE logP VSA Descriptor 11 MOE-type descriptor 22.998
RDKit 2D SlogP_VSA12 MOE logP VSA Descriptor 12 MOE-type descriptor 0
RDKit 2D SlogP_VSA2 MOE logP VSA Descriptor 2 MOE-type descriptor 20.4261
RDKit 2D SlogP_VSA3 MOE logP VSA Descriptor 3 MOE-type descriptor 12.8416
RDKit 2D SlogP_VSA4 MOE logP VSA Descriptor 4 MOE-type descriptor 0
RDKit 2D SlogP_VSA5 MOE logP VSA Descriptor 5 MOE-type descriptor 38.8219
RDKit 2D SlogP_VSA6 MOE logP VSA Descriptor 6 MOE-type descriptor 44.6427
RDKit 2D SlogP_VSA7 MOE logP VSA Descriptor 7 MOE-type descriptor 0
RDKit 2D SlogP_VSA8 MOE logP VSA Descriptor 8 MOE-type descriptor 21.9385
RDKit 2D SlogP_VSA9 MOE logP VSA Descriptor 9 MOE-type descriptor 0
RDKit 2D SpherocityIndex Molecular spherocity Index Geometrical descriptor 0.1429
RDKit 2D TPSA Topological polar surface area Molecular property descriptor 111.13
RDKit 2D TPSA Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 CPSADescriptor 111.13
RDKit 2D VSA_EState1 VSA EState Descriptor 1 MOE-type descriptor 5.7254
RDKit 2D VSA_EState10 VSA EState Descriptor 10 MOE-type descriptor 0
RDKit 2D VSA_EState2 VSA EState Descriptor 2 MOE-type descriptor 13.309
RDKit 2D VSA_EState3 VSA EState Descriptor 3 MOE-type descriptor 41.4803
RDKit 2D VSA_EState4 VSA EState Descriptor 4 MOE-type descriptor 1.9336
RDKit 2D VSA_EState5 VSA EState Descriptor 5 MOE-type descriptor -1.3545
RDKit 2D VSA_EState6 VSA EState Descriptor 6 MOE-type descriptor 2.4369
RDKit 2D VSA_EState7 VSA EState Descriptor 7 MOE-type descriptor 4.0968
RDKit 2D VSA_EState8 VSA EState Descriptor 8 MOE-type descriptor 7.5393
RDKit 2D VSA_EState9 VSA EState Descriptor 9 MOE-type descriptor 0
RDKit 2D fr_Al_COO Number of aliphatic carboxylic acids Constitutional descriptor 0
RDKit 2D fr_Al_OH Number of aliphatic hydroxyl groups Constitutional descriptor 0
RDKit 2D fr_Al_OH_noTert Number of aliphatic hydroxyl groups excluding tert-OH Constitutional descriptor 0
RDKit 2D fr_ArN Number of N functional groups attached to aromatics Constitutional descriptor 0
RDKit 2D fr_Ar_COO Number of Aromatic carboxylic acide Constitutional descriptor 0
RDKit 2D fr_Ar_N Number of aromatic nitrogens Constitutional descriptor 0
RDKit 2D fr_Ar_NH Number of aromatic amines Constitutional descriptor 0
RDKit 2D fr_Ar_OH Number of aromatic hydroxyl groups Constitutional descriptor 4
RDKit 2D fr_COO Number of carboxylic acids Constitutional descriptor 0
RDKit 2D fr_COO2 Number of carboxylic acids Constitutional descriptor 0
RDKit 2D fr_C_O Number of carbonyl O Constitutional descriptor 0
RDKit 2D fr_C_O_noCOO Number of carbonyl O, excluding COOH Constitutional descriptor 0
RDKit 2D fr_C_S Number of thiocarbonyl Constitutional descriptor 0
RDKit 2D fr_HOCCN Number of C(OH)CCN-Ctert-alkyl or C(OH)CCNcyclic Constitutional descriptor 0
RDKit 2D fr_Imine Number of Imines Constitutional descriptor 0
RDKit 2D fr_NH0 Number of Tertiary amines Constitutional descriptor 0
RDKit 2D fr_NH1 Number of Secondary amines Constitutional descriptor 0
RDKit 2D fr_NH2 Number of Primary amines Constitutional descriptor 0
RDKit 2D fr_N_O Number of hydroxylamine groups Constitutional descriptor 0
RDKit 2D fr_Ndealkylation1 Number of XCCNR groups Constitutional descriptor 0
RDKit 2D fr_Ndealkylation2 Number of tert-alicyclic amines (no heteroatoms, not quinine-like bridged N) Constitutional descriptor 0
RDKit 2D fr_Nhpyrrole Number of H-pyrrole nitrogens Constitutional descriptor 0
RDKit 2D fr_SH Number of thiol groups Constitutional descriptor 0
RDKit 2D fr_aldehyde Number of aldehydes Constitutional descriptor 0
RDKit 2D fr_alkyl_carbamate Number of alkyl carbamates (subject to hydrolysis) Constitutional descriptor 0
RDKit 2D fr_alkyl_halide Number of alkyl halides Constitutional descriptor 0
RDKit 2D fr_allylic_oxid Number of allylic oxidation sites excluding steroid dienone Constitutional descriptor 4
RDKit 2D fr_amide Number of amides Constitutional descriptor 0
RDKit 2D fr_amidine Number of amidine groups Constitutional descriptor 0
RDKit 2D fr_aniline Number of anilines Constitutional descriptor 0
RDKit 2D fr_aryl_methyl Number of aryl methyl sites for hydroxylation Constitutional descriptor 0
RDKit 2D fr_azide Number of azide groups Constitutional descriptor 0
RDKit 2D fr_azo Number of azo groups Constitutional descriptor 0
RDKit 2D fr_barbitur Number of barbiturate groups Constitutional descriptor 0
RDKit 2D fr_benzene Number of benzene rings Constitutional descriptor 2
RDKit 2D fr_benzodiazepine Number of benzodiazepines with no additional fused rings Constitutional descriptor 0
RDKit 2D fr_bicyclic Bicyclic Constitutional descriptor 2
RDKit 2D fr_diazo Number of diazo groups Constitutional descriptor 0
RDKit 2D fr_dihydropyridine Number of dihydropyridines Constitutional descriptor 0
RDKit 2D fr_epoxide Number of epoxide rings Constitutional descriptor 0
RDKit 2D fr_ester Number of esters Constitutional descriptor 0
RDKit 2D fr_ether Number of ether oxygens Constitutional descriptor 0
RDKit 2D fr_furan Number of furan rings Constitutional descriptor 0
RDKit 2D fr_guanido Number of guanidine groups Constitutional descriptor 0
RDKit 2D fr_halogen Number of halogens Constitutional descriptor 0
RDKit 2D fr_hdrzine Number of hydrazine groups Constitutional descriptor 0
RDKit 2D fr_hdrzone Number of hydrazone groups Constitutional descriptor 0
RDKit 2D fr_imidazole Number of imidazole rings Constitutional descriptor 0
RDKit 2D fr_imide Number of imide groups Constitutional descriptor 0
RDKit 2D fr_isocyan Number of isocyanates Constitutional descriptor 0
RDKit 2D fr_isothiocyan Number of isothiocyanates Constitutional descriptor 0
RDKit 2D fr_ketone Number of ketones Constitutional descriptor 0
RDKit 2D fr_ketone_Topliss Number of ketones excluding diaryl, a,b-unsat. Constitutional descriptor 0
RDKit 2D fr_lactam Number of beta lactams Constitutional descriptor 0
RDKit 2D fr_lactone Number of cyclic esters (lactones) Constitutional descriptor 0
RDKit 2D fr_methoxy Number of methoxy groups -OCH3 Constitutional descriptor 0
RDKit 2D fr_morpholine Number of morpholine rings Constitutional descriptor 0
RDKit 2D fr_nitrile Number of nitriles Constitutional descriptor 0
RDKit 2D fr_nitro Number of nitro groups Constitutional descriptor 0
RDKit 2D fr_nitro_arom Number of nitro benzene ring substituents Constitutional descriptor 0
RDKit 2D fr_nitro_arom_nonortho Number of non-ortho nitro benzene ring substituents Constitutional descriptor 0
RDKit 2D fr_nitroso Number of nitroso groups, excluding NO2 Constitutional descriptor 0
RDKit 2D fr_oxazole Number of oxazole rings Constitutional descriptor 0
RDKit 2D fr_oxime Number of oxime groups Constitutional descriptor 0
RDKit 2D fr_para_hydroxylation Number of para-hydroxylation sites Constitutional descriptor 0
RDKit 2D fr_phenol Number of phenols Constitutional descriptor 4
RDKit 2D fr_phenol_noOrthoHbond Number of phenolic OH excluding ortho intramolecular Hbond substituents Constitutional descriptor 4
RDKit 2D fr_phos_acid Number of phosphoric acid groups Constitutional descriptor 0
RDKit 2D fr_phos_ester Number of phosphoric ester groups Constitutional descriptor 0
RDKit 2D fr_piperdine Number of piperdine rings Constitutional descriptor 0
RDKit 2D fr_piperzine Number of piperzine rings Constitutional descriptor 0
RDKit 2D fr_priamide Number of primary amides Constitutional descriptor 0
RDKit 2D fr_prisulfonamd Number of primary sulfonamides Constitutional descriptor 0
RDKit 2D fr_pyridine Number of pyridine rings Constitutional descriptor 0
RDKit 2D fr_quatN Number of quarternary nitrogens Constitutional descriptor 0
RDKit 2D fr_sulfide Number of thioether Constitutional descriptor 0
RDKit 2D fr_sulfonamd Number of sulfonamides Constitutional descriptor 0
RDKit 2D fr_sulfone Number of sulfone groups Constitutional descriptor 0
RDKit 2D fr_term_acetylene Number of terminal acetylenes Constitutional descriptor 0
RDKit 2D fr_tetrazole Number of tetrazole rings Constitutional descriptor 0
RDKit 2D fr_thiazole Number of thiazole rings Constitutional descriptor 0
RDKit 2D fr_thiocyan Number of thiocyanates Constitutional descriptor 0
RDKit 2D fr_thiophene Number of thiophene rings Constitutional descriptor 0
RDKit 2D fr_unbrch_alkane Number of unbranched alkanes of at least 4 members Constitutional descriptor 0
RDKit 2D fr_urea Number of urea groups Constitutional descriptor 0
RDKit 2D qed Quantitative estimation of drug-likeness Topological descriptor 0.2867
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DISCLAIMER

ReCAnt is a database of chemicals used in aquaculture and their ecotoxic effects, compiled from published literature. The authors are not liable for any inaccuracies or omissions of any chemicals in this resource. Importantly, our sole goal to build this resource on chemicals used in aquaculture is to enable future basic research on this topic, and it does not necessarily reflect the views or objectives of our employers or funders.