Neoisoastilbin

Neoisoastilbin



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ToolTypeDescriptorDescriptionDescriptor classResult
Pybel 2D HBA1 Number of Hydrogen Bond Acceptors 1 (JoelLib) Constitutional descriptor 11
Pybel 2D HBA2 Number of Hydrogen Bond Acceptors 2 (JoelLib) Constitutional descriptor 11
Pybel 2D HBD Number of Hydrogen Bond Donors (JoelLib) Constitutional descriptor 7
Pybel 2D MR molar refractivity Molecular property descriptor 0
Pybel 2D MW Molecular weight PaDEL Weight descriptor 450.3928
Pybel 2D MW Molecular weight PaDEL Weight Descriptor 450.3928
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 94.5647
PaDEL 3D Ai A total size index / weighted by relative first ionization potential PaDEL WHIM Descriptor 97.9987
PaDEL 3D Am A total size index / weighted by relative mass PaDEL WHIM Descriptor 75.0577
PaDEL 3D Ap A total size index / weighted by relative polarizabilities PaDEL WHIM Descriptor 77.1577
PaDEL 3D As A total size index / weighted by relative I-state PaDEL WHIM Descriptor 96.2915
PaDEL 3D Au A total size index / unweighted PaDEL WHIM Descriptor 94.297
PaDEL 3D Av A total size index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 75.2581
PaDEL 3D DPSA-1 Difference of PPSA-1 and PNSA-1 CPSADescriptor 157.8892
PaDEL 3D DPSA-2 Difference of FPSA-2 and PNSA-2 CPSADescriptor 3114.5252
PaDEL 3D DPSA-3 Difference of PPSA-3 and PNSA-3 CPSADescriptor 145.0518
PaDEL 3D De D total accessibility index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 1.3883
PaDEL 3D Di D total accessibility index / weighted by relative first ionization potential PaDEL WHIM Descriptor 1.4203
PaDEL 3D Dm D total accessibility index / weighted by relative mass PaDEL WHIM Descriptor 1.1642
PaDEL 3D Dp D total accessibility index / weighted by relative polarizabilities PaDEL WHIM Descriptor 1.0688
PaDEL 3D Ds D total accessibility index / weighted by relative I-state PaDEL WHIM Descriptor 1.4179
PaDEL 3D Du D total accessibility index / unweighted PaDEL WHIM Descriptor 1.3536
PaDEL 3D Dv D total accessibility index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 1.0887
PaDEL 3D E1e 1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.3985
PaDEL 3D E1i 1st component accessibility directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.4139
PaDEL 3D E1m 1st component accessibility directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.3884
PaDEL 3D E1p 1st component accessibility directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.3468
PaDEL 3D E1s 1st component accessibility directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.4088
PaDEL 3D E1u 1st component accessibility directional WHIM index / unweighted PaDEL WHIM Descriptor 0.402
PaDEL 3D E1v 1st component accessibility directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.3459
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 0.4592
PaDEL 3D E2m 2nd component accessibility directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.4505
PaDEL 3D E2p 2nd component accessibility directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.4015
PaDEL 3D E2s 2nd component accessibility directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.4816
PaDEL 3D E2u 2nd component accessibility directional WHIM index / unweighted PaDEL WHIM Descriptor 0.4477
PaDEL 3D E2v 2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.4282
PaDEL 3D E3e 3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.5167
PaDEL 3D E3i 3rd component accessibility directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.5472
PaDEL 3D E3m 3rd component accessibility directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.3254
PaDEL 3D E3p 3rd component accessibility directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.3205
PaDEL 3D E3s 3rd component accessibility directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.5275
PaDEL 3D E3u 3rd component accessibility directional WHIM index / unweighted PaDEL WHIM Descriptor 0.5039
PaDEL 3D E3v 3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.3147
PaDEL 3D FNSA-1 PNSA-1 / total molecular surface area CPSADescriptor 0.3973
PaDEL 3D FNSA-2 PNSA-2 / total molecular surface area CPSADescriptor -1.61
PaDEL 3D FNSA-3 PNSA-3 / total molecular surface area CPSADescriptor -0.1153
PaDEL 3D FPSA-1 PPSA-1 / total molecular surface area CPSADescriptor 0.6027
PaDEL 3D FPSA-2 PPSA-2 / total molecular surface area CPSADescriptor 2.4426
PaDEL 3D FPSA-3 PPSA-3 / total molecular surface area CPSADescriptor 0.0734
PaDEL 3D GRAV-1 Gravitational index of heavy atoms Gravitational Index Descriptor 2846.0893
PaDEL 3D GRAV-2 Square root of gravitational index of heavy atoms Gravitational Index Descriptor 53.3488
PaDEL 3D GRAV-3 Cube root of gravitational index of heavy atoms Gravitational Index Descriptor 14.1715
PaDEL 3D GRAV-4 Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index Descriptor 7388.7227
PaDEL 3D GRAV-5 Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index Descriptor 85.9577
PaDEL 3D GRAV-6 Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index Descriptor 19.477
PaDEL 3D GRAVH-1 Gravitational index - hydrogens included Gravitational Index Descriptor 3115.1661
PaDEL 3D GRAVH-2 Square root of hydrogen-included gravitational index Gravitational Index Descriptor 55.8137
PaDEL 3D GRAVH-3 Cube root of hydrogen-included gravitational index Gravitational Index Descriptor 14.6047
PaDEL 3D Ke K global shape index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.3427
PaDEL 3D Ki K global shape index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.3411
PaDEL 3D Km K global shape index / weighted by relative mass PaDEL WHIM Descriptor 0.3586
PaDEL 3D Kp K global shape index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.364
PaDEL 3D Ks K global shape index / weighted by relative I-state PaDEL WHIM Descriptor 0.3424
PaDEL 3D Ku K global shape index / unweighted PaDEL WHIM Descriptor 0.3447
PaDEL 3D Kv K global shape index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.3634
PaDEL 3D L1e 1st component size directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 8.8853
PaDEL 3D L1i 1st component size directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 9.0739
PaDEL 3D L1m 1st component size directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 8.1908
PaDEL 3D L1p 1st component size directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 8.2814
PaDEL 3D L1s 1st component size directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 8.994
PaDEL 3D L1u 1st component size directional WHIM index / unweighted PaDEL WHIM Descriptor 8.9422
PaDEL 3D L1v 1st component size directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 8.1478
PaDEL 3D L2e 2nd component size directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 7.2213
PaDEL 3D L2i 2nd component size directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 7.2987
PaDEL 3D L2m 2nd component size directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 6.4434
PaDEL 3D L2p 2nd component size directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 6.6375
PaDEL 3D L2s 2nd component size directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 7.2592
PaDEL 3D L2u 2nd component size directional WHIM index / unweighted PaDEL WHIM Descriptor 7.1861
PaDEL 3D L2v 2nd component size directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 6.5729
PaDEL 3D L3e 3rd component size directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 1.8875
PaDEL 3D L3i 3rd component size directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 1.9405
PaDEL 3D L3m 3rd component size directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 1.5225
PaDEL 3D L3p 3rd component size directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 1.4874
PaDEL 3D L3s 3rd component size directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 1.9075
PaDEL 3D L3u 3rd component size directional WHIM index / unweighted PaDEL WHIM Descriptor 1.8624
PaDEL 3D L3v 3rd component size directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 1.4743
PaDEL 3D LOBMAX The maximum L/B ratio Length Over Breadth Descriptor 1.3579
PaDEL 3D LOBMIN The L/B ratio for the rotation that results in the minimum area Length Over Breadth Descriptor 1.3579
PaDEL 3D MOMI-R Radius of gyration Moment Of Inertia Descriptor 8.0797
PaDEL 3D MOMI-X Moment of inertia along X axis Moment Of Inertia Descriptor 6564.9596
PaDEL 3D MOMI-XY X/Y Moment Of Inertia Descriptor 1.5018
PaDEL 3D MOMI-XZ X/Z Moment Of Inertia Descriptor 1.8428
PaDEL 3D MOMI-Y Moment of inertia along Y axis Moment Of Inertia Descriptor 4371.509
PaDEL 3D MOMI-YZ Y/Z Moment Of Inertia Descriptor 1.2271
PaDEL 3D MOMI-Z Moment of inertia along Z axis Moment Of Inertia Descriptor 3562.5085
PaDEL 3D P1e 1st component shape directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.4938
PaDEL 3D P1i 1st component shape directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.4955
PaDEL 3D P1m 1st component shape directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.507
PaDEL 3D P1p 1st component shape directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.5048
PaDEL 3D P1s 1st component shape directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.4952
PaDEL 3D P1u 1st component shape directional WHIM index / unweighted PaDEL WHIM Descriptor 0.497
PaDEL 3D P1v 1st component shape directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.5031
PaDEL 3D P2e 2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.4013
PaDEL 3D P2i 2nd component shape directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.3986
PaDEL 3D P2m 2nd component shape directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.3988
PaDEL 3D P2p 2nd component shape directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.4046
PaDEL 3D P2s 2nd component shape directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.3997
PaDEL 3D P2u 2nd component shape directional WHIM index / unweighted PaDEL WHIM Descriptor 0.3994
PaDEL 3D P2v 2nd component shape directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.4059
PaDEL 3D PNSA-1 Partial negative surface area -- sum of surface area on negative parts of molecule CPSADescriptor 305.3232
PaDEL 3D PNSA-2 Partial negative surface area * total negative charge on the molecule CPSADescriptor -1237.336
PaDEL 3D PNSA-3 Charge weighted partial negative surface area CPSADescriptor -88.64
PaDEL 3D PPSA-1 Partial positive surface area -- sum of surface area on positive parts of molecule CPSADescriptor 463.2124
PaDEL 3D PPSA-2 Partial positive surface area * total positive charge on the molecule CPSADescriptor 1877.1892
PaDEL 3D PPSA-3 Charge weighted partial positive surface area CPSADescriptor 56.4119
PaDEL 3D RDF100e Radial distribution function - 100 / weighted by relative Sanderson electronegativities RDFDescriptor 11.8678
PaDEL 3D RDF100i Radial distribution function - 100 / weighted by relative first ionization potential RDFDescriptor 14.9758
PaDEL 3D RDF100m Radial distribution function - 100 / weighted by relative mass RDFDescriptor 2.6062
PaDEL 3D RDF100p Radial distribution function - 100 / weighted by relative polarizabilities RDFDescriptor 2.748
PaDEL 3D RDF100s Radial distribution function - 100 / weighted by relative I-state RDFDescriptor 23.4124
PaDEL 3D RDF100u Radial distribution function - 100 / unweighted RDFDescriptor 10.8597
PaDEL 3D RDF100v Radial distribution function - 100 / weighted by relative van der Waals volumes RDFDescriptor 2.3563
PaDEL 3D RDF105e Radial distribution function - 105 / weighted by relative Sanderson electronegativities RDFDescriptor 7.8219
PaDEL 3D RDF105i Radial distribution function - 105 / weighted by relative first ionization potential RDFDescriptor 9.5504
PaDEL 3D RDF105m Radial distribution function - 105 / weighted by relative mass RDFDescriptor 2.6452
PaDEL 3D RDF105p Radial distribution function - 105 / weighted by relative polarizabilities RDFDescriptor 1.7607
PaDEL 3D RDF105s Radial distribution function - 105 / weighted by relative I-state RDFDescriptor 15.0634
PaDEL 3D RDF105u Radial distribution function - 105 / unweighted RDFDescriptor 6.8663
PaDEL 3D RDF105v Radial distribution function - 105 / weighted by relative van der Waals volumes RDFDescriptor 1.9225
PaDEL 3D RDF10e Radial distribution function - 010 / weighted by relative Sanderson electronegativities RDFDescriptor 14.0527
PaDEL 3D RDF10i Radial distribution function - 010 / weighted by relative first ionization potential RDFDescriptor 17.028
PaDEL 3D RDF10m Radial distribution function - 010 / weighted by relative mass RDFDescriptor 1.2577
PaDEL 3D RDF10p Radial distribution function - 010 / weighted by relative polarizabilities RDFDescriptor 3.746
PaDEL 3D RDF10s Radial distribution function - 010 / weighted by relative I-state RDFDescriptor 18.2148
PaDEL 3D RDF10u Radial distribution function - 010 / unweighted RDFDescriptor 12.7449
PaDEL 3D RDF10v Radial distribution function - 010 / weighted by relative van der Waals volumes RDFDescriptor 2.9554
PaDEL 3D RDF110e Radial distribution function - 110 / weighted by relative Sanderson electronegativities RDFDescriptor 4.9219
PaDEL 3D RDF110i Radial distribution function - 110 / weighted by relative first ionization potential RDFDescriptor 6.7438
PaDEL 3D RDF110m Radial distribution function - 110 / weighted by relative mass RDFDescriptor 0.3132
PaDEL 3D RDF110p Radial distribution function - 110 / weighted by relative polarizabilities RDFDescriptor 1.1365
PaDEL 3D RDF110s Radial distribution function - 110 / weighted by relative I-state RDFDescriptor 5.0753
PaDEL 3D RDF110u Radial distribution function - 110 / unweighted RDFDescriptor 4.8489
PaDEL 3D RDF110v Radial distribution function - 110 / weighted by relative van der Waals volumes RDFDescriptor 0.7941
PaDEL 3D RDF115e Radial distribution function - 115 / weighted by relative Sanderson electronegativities RDFDescriptor 1.3335
PaDEL 3D RDF115i Radial distribution function - 115 / weighted by relative first ionization potential RDFDescriptor 1.5891
PaDEL 3D RDF115m Radial distribution function - 115 / weighted by relative mass RDFDescriptor 0.1121
PaDEL 3D RDF115p Radial distribution function - 115 / weighted by relative polarizabilities RDFDescriptor 0.2057
PaDEL 3D RDF115s Radial distribution function - 115 / weighted by relative I-state RDFDescriptor 2.2285
PaDEL 3D RDF115u Radial distribution function - 115 / unweighted RDFDescriptor 1.0882
PaDEL 3D RDF115v Radial distribution function - 115 / weighted by relative van der Waals volumes RDFDescriptor 0.1998
PaDEL 3D RDF120e Radial distribution function - 120 / weighted by relative Sanderson electronegativities RDFDescriptor 0.8659
PaDEL 3D RDF120i Radial distribution function - 120 / weighted by relative first ionization potential RDFDescriptor 1.4173
PaDEL 3D RDF120m Radial distribution function - 120 / weighted by relative mass RDFDescriptor 0.0068
PaDEL 3D RDF120p Radial distribution function - 120 / weighted by relative polarizabilities RDFDescriptor 0.1549
PaDEL 3D RDF120s Radial distribution function - 120 / weighted by relative I-state RDFDescriptor 0.3566
PaDEL 3D RDF120u Radial distribution function - 120 / unweighted RDFDescriptor 0.9718
PaDEL 3D RDF120v Radial distribution function - 120 / weighted by relative van der Waals volumes RDFDescriptor 0.0713
PaDEL 3D RDF125e Radial distribution function - 125 / weighted by relative Sanderson electronegativities RDFDescriptor 2.214e-12
PaDEL 3D RDF125i Radial distribution function - 125 / weighted by relative first ionization potential RDFDescriptor 3.623e-12
PaDEL 3D RDF125m Radial distribution function - 125 / weighted by relative mass RDFDescriptor 1.750e-14
PaDEL 3D RDF125p Radial distribution function - 125 / weighted by relative polarizabilities RDFDescriptor 3.961e-13
PaDEL 3D RDF125s Radial distribution function - 125 / weighted by relative I-state RDFDescriptor 9.117e-13
PaDEL 3D RDF125u Radial distribution function - 125 / unweighted RDFDescriptor 2.484e-12
PaDEL 3D RDF125v Radial distribution function - 125 / weighted by relative van der Waals volumes RDFDescriptor 1.823e-13
PaDEL 3D RDF130e Radial distribution function - 130 / weighted by relative Sanderson electronegativities RDFDescriptor 1.091e-45
PaDEL 3D RDF130i Radial distribution function - 130 / weighted by relative first ionization potential RDFDescriptor 1.787e-45
PaDEL 3D RDF130m Radial distribution function - 130 / weighted by relative mass RDFDescriptor 8.628e-48
PaDEL 3D RDF130p Radial distribution function - 130 / weighted by relative polarizabilities RDFDescriptor 1.953e-46
PaDEL 3D RDF130s Radial distribution function - 130 / weighted by relative I-state RDFDescriptor 4.495e-46
PaDEL 3D RDF130u Radial distribution function - 130 / unweighted RDFDescriptor 1.225e-45
PaDEL 3D RDF130v Radial distribution function - 130 / weighted by relative van der Waals volumes RDFDescriptor 8.991e-47
PaDEL 3D RDF135e Radial distribution function - 135 / weighted by relative Sanderson electronegativities RDFDescriptor 1.038e-100
PaDEL 3D RDF135i Radial distribution function - 135 / weighted by relative first ionization potential RDFDescriptor 1.699e-100
PaDEL 3D RDF135m Radial distribution function - 135 / weighted by relative mass RDFDescriptor 8.206e-103
PaDEL 3D RDF135p Radial distribution function - 135 / weighted by relative polarizabilities RDFDescriptor 1.857e-101
PaDEL 3D RDF135s Radial distribution function - 135 / weighted by relative I-state RDFDescriptor 4.275e-101
PaDEL 3D RDF135u Radial distribution function - 135 / unweighted RDFDescriptor 1.165e-100
PaDEL 3D RDF135v Radial distribution function - 135 / weighted by relative van der Waals volumes RDFDescriptor 8.551e-102
PaDEL 3D RDF140e Radial distribution function - 140 / weighted by relative Sanderson electronegativities RDFDescriptor 1.904e-177
PaDEL 3D RDF140i Radial distribution function - 140 / weighted by relative first ionization potential RDFDescriptor 3.117e-177
PaDEL 3D RDF140m Radial distribution function - 140 / weighted by relative mass RDFDescriptor 1.505e-179
PaDEL 3D RDF140p Radial distribution function - 140 / weighted by relative polarizabilities RDFDescriptor 3.407e-178
PaDEL 3D RDF140s Radial distribution function - 140 / weighted by relative I-state RDFDescriptor 7.842e-178
PaDEL 3D RDF140u Radial distribution function - 140 / unweighted RDFDescriptor 2.137e-177
PaDEL 3D RDF140v Radial distribution function - 140 / weighted by relative van der Waals volumes RDFDescriptor 1.569e-178
PaDEL 3D RDF145e Radial distribution function - 145 / weighted by relative Sanderson electronegativities RDFDescriptor 6.737e-276
PaDEL 3D RDF145i Radial distribution function - 145 / weighted by relative first ionization potential RDFDescriptor 1.103e-275
PaDEL 3D RDF145m Radial distribution function - 145 / weighted by relative mass RDFDescriptor 5.325e-278
PaDEL 3D RDF145p Radial distribution function - 145 / weighted by relative polarizabilities RDFDescriptor 1.205e-276
PaDEL 3D RDF145s Radial distribution function - 145 / weighted by relative I-state RDFDescriptor 2.775e-276
PaDEL 3D RDF145u Radial distribution function - 145 / unweighted RDFDescriptor 7.561e-276
PaDEL 3D RDF145v Radial distribution function - 145 / weighted by relative van der Waals volumes RDFDescriptor 5.550e-277
PaDEL 3D RDF150e Radial distribution function - 150 / weighted by relative Sanderson electronegativities RDFDescriptor 0
PaDEL 3D RDF150i Radial distribution function - 150 / weighted by relative first ionization potential RDFDescriptor 0
PaDEL 3D RDF150m Radial distribution function - 150 / weighted by relative mass RDFDescriptor 0
PaDEL 3D RDF150p Radial distribution function - 150 / weighted by relative polarizabilities RDFDescriptor 0
PaDEL 3D RDF150s Radial distribution function - 150 / weighted by relative I-state RDFDescriptor 0
PaDEL 3D RDF150u Radial distribution function - 150 / unweighted RDFDescriptor 0
PaDEL 3D RDF150v Radial distribution function - 150 / weighted by relative van der Waals volumes RDFDescriptor 0
PaDEL 3D RDF155e Radial distribution function - 155 / weighted by relative Sanderson electronegativities RDFDescriptor 0
PaDEL 3D RDF155i Radial distribution function - 155 / weighted by relative first ionization potential RDFDescriptor 0
PaDEL 3D RDF155m Radial distribution function - 155 / weighted by relative mass RDFDescriptor 0
PaDEL 3D RDF155p Radial distribution function - 155 / weighted by relative polarizabilities RDFDescriptor 0
PaDEL 3D RDF155s Radial distribution function - 155 / weighted by relative I-state RDFDescriptor 0
PaDEL 3D RDF155u Radial distribution function - 155 / unweighted RDFDescriptor 0
PaDEL 3D RDF155v Radial distribution function - 155 / weighted by relative van der Waals volumes RDFDescriptor 0
PaDEL 3D RDF15e Radial distribution function - 015 / weighted by relative Sanderson electronegativities RDFDescriptor 19.7633
PaDEL 3D RDF15i Radial distribution function - 015 / weighted by relative first ionization potential RDFDescriptor 19.0953
PaDEL 3D RDF15m Radial distribution function - 015 / weighted by relative mass RDFDescriptor 19.7685
PaDEL 3D RDF15p Radial distribution function - 015 / weighted by relative polarizabilities RDFDescriptor 15.0676
PaDEL 3D RDF15s Radial distribution function - 015 / weighted by relative I-state RDFDescriptor 24.0775
PaDEL 3D RDF15u Radial distribution function - 015 / unweighted RDFDescriptor 17.9384
PaDEL 3D RDF15v Radial distribution function - 015 / weighted by relative van der Waals volumes RDFDescriptor 16.362
PaDEL 3D RDF20e Radial distribution function - 020 / weighted by relative Sanderson electronegativities RDFDescriptor 14.7642
PaDEL 3D RDF20i Radial distribution function - 020 / weighted by relative first ionization potential RDFDescriptor 18.3377
PaDEL 3D RDF20m Radial distribution function - 020 / weighted by relative mass RDFDescriptor 1.2452
PaDEL 3D RDF20p Radial distribution function - 020 / weighted by relative polarizabilities RDFDescriptor 4.064
PaDEL 3D RDF20s Radial distribution function - 020 / weighted by relative I-state RDFDescriptor 14.1057
PaDEL 3D RDF20u Radial distribution function - 020 / unweighted RDFDescriptor 13.7701
PaDEL 3D RDF20v Radial distribution function - 020 / weighted by relative van der Waals volumes RDFDescriptor 3.0944
PaDEL 3D RDF25e Radial distribution function - 025 / weighted by relative Sanderson electronegativities RDFDescriptor 54.0856
PaDEL 3D RDF25i Radial distribution function - 025 / weighted by relative first ionization potential RDFDescriptor 59.8599
PaDEL 3D RDF25m Radial distribution function - 025 / weighted by relative mass RDFDescriptor 33.76
PaDEL 3D RDF25p Radial distribution function - 025 / weighted by relative polarizabilities RDFDescriptor 27.4876
PaDEL 3D RDF25s Radial distribution function - 025 / weighted by relative I-state RDFDescriptor 71.7708
PaDEL 3D RDF25u Radial distribution function - 025 / unweighted RDFDescriptor 49.3509
PaDEL 3D RDF25v Radial distribution function - 025 / weighted by relative van der Waals volumes RDFDescriptor 28.7252
PaDEL 3D RDF30e Radial distribution function - 030 / weighted by relative Sanderson electronegativities RDFDescriptor 21.6971
PaDEL 3D RDF30i Radial distribution function - 030 / weighted by relative first ionization potential RDFDescriptor 24.5568
PaDEL 3D RDF30m Radial distribution function - 030 / weighted by relative mass RDFDescriptor 13.5092
PaDEL 3D RDF30p Radial distribution function - 030 / weighted by relative polarizabilities RDFDescriptor 7.0293
PaDEL 3D RDF30s Radial distribution function - 030 / weighted by relative I-state RDFDescriptor 35.8254
PaDEL 3D RDF30u Radial distribution function - 030 / unweighted RDFDescriptor 18.7599
PaDEL 3D RDF30v Radial distribution function - 030 / weighted by relative van der Waals volumes RDFDescriptor 8.2299
PaDEL 3D RDF35e Radial distribution function - 035 / weighted by relative Sanderson electronegativities RDFDescriptor 22.1791
PaDEL 3D RDF35i Radial distribution function - 035 / weighted by relative first ionization potential RDFDescriptor 26.7995
PaDEL 3D RDF35m Radial distribution function - 035 / weighted by relative mass RDFDescriptor 8.4494
PaDEL 3D RDF35p Radial distribution function - 035 / weighted by relative polarizabilities RDFDescriptor 8.0179
PaDEL 3D RDF35s Radial distribution function - 035 / weighted by relative I-state RDFDescriptor 26.0781
PaDEL 3D RDF35u Radial distribution function - 035 / unweighted RDFDescriptor 21.076
PaDEL 3D RDF35v Radial distribution function - 035 / weighted by relative van der Waals volumes RDFDescriptor 7.5768
PaDEL 3D RDF40e Radial distribution function - 040 / weighted by relative Sanderson electronegativities RDFDescriptor 21.5785
PaDEL 3D RDF40i Radial distribution function - 040 / weighted by relative first ionization potential RDFDescriptor 26.2901
PaDEL 3D RDF40m Radial distribution function - 040 / weighted by relative mass RDFDescriptor 6.2197
PaDEL 3D RDF40p Radial distribution function - 040 / weighted by relative polarizabilities RDFDescriptor 7.708
PaDEL 3D RDF40s Radial distribution function - 040 / weighted by relative I-state RDFDescriptor 24.3476
PaDEL 3D RDF40u Radial distribution function - 040 / unweighted RDFDescriptor 20.4568
PaDEL 3D RDF40v Radial distribution function - 040 / weighted by relative van der Waals volumes RDFDescriptor 6.8137
PaDEL 3D RDF45e Radial distribution function - 045 / weighted by relative Sanderson electronegativities RDFDescriptor 46.8319
PaDEL 3D RDF45i Radial distribution function - 045 / weighted by relative first ionization potential RDFDescriptor 57.9688
PaDEL 3D RDF45m Radial distribution function - 045 / weighted by relative mass RDFDescriptor 12.7187
PaDEL 3D RDF45p Radial distribution function - 045 / weighted by relative polarizabilities RDFDescriptor 16.3558
PaDEL 3D RDF45s Radial distribution function - 045 / weighted by relative I-state RDFDescriptor 52.7529
PaDEL 3D RDF45u Radial distribution function - 045 / unweighted RDFDescriptor 44.5957
PaDEL 3D RDF45v Radial distribution function - 045 / weighted by relative van der Waals volumes RDFDescriptor 14.3149
PaDEL 3D RDF50e Radial distribution function - 050 / weighted by relative Sanderson electronegativities RDFDescriptor 49.6226
PaDEL 3D RDF50i Radial distribution function - 050 / weighted by relative first ionization potential RDFDescriptor 55.0452
PaDEL 3D RDF50m Radial distribution function - 050 / weighted by relative mass RDFDescriptor 28.185
PaDEL 3D RDF50p Radial distribution function - 050 / weighted by relative polarizabilities RDFDescriptor 21.6128
PaDEL 3D RDF50s Radial distribution function - 050 / weighted by relative I-state RDFDescriptor 76.5621
PaDEL 3D RDF50u Radial distribution function - 050 / unweighted RDFDescriptor 44.2849
PaDEL 3D RDF50v Radial distribution function - 050 / weighted by relative van der Waals volumes RDFDescriptor 22.4206
PaDEL 3D RDF55e Radial distribution function - 055 / weighted by relative Sanderson electronegativities RDFDescriptor 29.3888
PaDEL 3D RDF55i Radial distribution function - 055 / weighted by relative first ionization potential RDFDescriptor 33.1713
PaDEL 3D RDF55m Radial distribution function - 055 / weighted by relative mass RDFDescriptor 14.4932
PaDEL 3D RDF55p Radial distribution function - 055 / weighted by relative polarizabilities RDFDescriptor 11.6298
PaDEL 3D RDF55s Radial distribution function - 055 / weighted by relative I-state RDFDescriptor 43.0674
PaDEL 3D RDF55u Radial distribution function - 055 / unweighted RDFDescriptor 26.4901
PaDEL 3D RDF55v Radial distribution function - 055 / weighted by relative van der Waals volumes RDFDescriptor 12.0462
PaDEL 3D RDF60e Radial distribution function - 060 / weighted by relative Sanderson electronegativities RDFDescriptor 39.4748
PaDEL 3D RDF60i Radial distribution function - 060 / weighted by relative first ionization potential RDFDescriptor 46.0541
PaDEL 3D RDF60m Radial distribution function - 060 / weighted by relative mass RDFDescriptor 18.4181
PaDEL 3D RDF60p Radial distribution function - 060 / weighted by relative polarizabilities RDFDescriptor 19.1045
PaDEL 3D RDF60s Radial distribution function - 060 / weighted by relative I-state RDFDescriptor 53.1105
PaDEL 3D RDF60u Radial distribution function - 060 / unweighted RDFDescriptor 37.6505
PaDEL 3D RDF60v Radial distribution function - 060 / weighted by relative van der Waals volumes RDFDescriptor 18.0782
PaDEL 3D RDF65e Radial distribution function - 065 / weighted by relative Sanderson electronegativities RDFDescriptor 45.9154
PaDEL 3D RDF65i Radial distribution function - 065 / weighted by relative first ionization potential RDFDescriptor 53.3596
PaDEL 3D RDF65m Radial distribution function - 065 / weighted by relative mass RDFDescriptor 22.6894
PaDEL 3D RDF65p Radial distribution function - 065 / weighted by relative polarizabilities RDFDescriptor 17.5873
PaDEL 3D RDF65s Radial distribution function - 065 / weighted by relative I-state RDFDescriptor 78.7072
PaDEL 3D RDF65u Radial distribution function - 065 / unweighted RDFDescriptor 41.9499
PaDEL 3D RDF65v Radial distribution function - 065 / weighted by relative van der Waals volumes RDFDescriptor 17.7238
PaDEL 3D RDF70e Radial distribution function - 070 / weighted by relative Sanderson electronegativities RDFDescriptor 50.8596
PaDEL 3D RDF70i Radial distribution function - 070 / weighted by relative first ionization potential RDFDescriptor 60.1269
PaDEL 3D RDF70m Radial distribution function - 070 / weighted by relative mass RDFDescriptor 19.3129
PaDEL 3D RDF70p Radial distribution function - 070 / weighted by relative polarizabilities RDFDescriptor 21.4244
PaDEL 3D RDF70s Radial distribution function - 070 / weighted by relative I-state RDFDescriptor 63.2469
PaDEL 3D RDF70u Radial distribution function - 070 / unweighted RDFDescriptor 48.28
PaDEL 3D RDF70v Radial distribution function - 070 / weighted by relative van der Waals volumes RDFDescriptor 19.9309
PaDEL 3D RDF75e Radial distribution function - 075 / weighted by relative Sanderson electronegativities RDFDescriptor 25.2645
PaDEL 3D RDF75i Radial distribution function - 075 / weighted by relative first ionization potential RDFDescriptor 29.6087
PaDEL 3D RDF75m Radial distribution function - 075 / weighted by relative mass RDFDescriptor 11.4804
PaDEL 3D RDF75p Radial distribution function - 075 / weighted by relative polarizabilities RDFDescriptor 9.7892
PaDEL 3D RDF75s Radial distribution function - 075 / weighted by relative I-state RDFDescriptor 39.376
PaDEL 3D RDF75u Radial distribution function - 075 / unweighted RDFDescriptor 23.3588
PaDEL 3D RDF75v Radial distribution function - 075 / weighted by relative van der Waals volumes RDFDescriptor 9.7977
PaDEL 3D RDF80e Radial distribution function - 080 / weighted by relative Sanderson electronegativities RDFDescriptor 33.0921
PaDEL 3D RDF80i Radial distribution function - 080 / weighted by relative first ionization potential RDFDescriptor 40.4781
PaDEL 3D RDF80m Radial distribution function - 080 / weighted by relative mass RDFDescriptor 10.0121
PaDEL 3D RDF80p Radial distribution function - 080 / weighted by relative polarizabilities RDFDescriptor 11.1381
PaDEL 3D RDF80s Radial distribution function - 080 / weighted by relative I-state RDFDescriptor 50.3166
PaDEL 3D RDF80u Radial distribution function - 080 / unweighted RDFDescriptor 31.2792
PaDEL 3D RDF80v Radial distribution function - 080 / weighted by relative van der Waals volumes RDFDescriptor 9.8518
PaDEL 3D RDF85e Radial distribution function - 085 / weighted by relative Sanderson electronegativities RDFDescriptor 21.2667
PaDEL 3D RDF85i Radial distribution function - 085 / weighted by relative first ionization potential RDFDescriptor 24.7193
PaDEL 3D RDF85m Radial distribution function - 085 / weighted by relative mass RDFDescriptor 8.8243
PaDEL 3D RDF85p Radial distribution function - 085 / weighted by relative polarizabilities RDFDescriptor 7.7134
PaDEL 3D RDF85s Radial distribution function - 085 / weighted by relative I-state RDFDescriptor 40.6044
PaDEL 3D RDF85u Radial distribution function - 085 / unweighted RDFDescriptor 19.3629
PaDEL 3D RDF85v Radial distribution function - 085 / weighted by relative van der Waals volumes RDFDescriptor 7.5095
PaDEL 3D RDF90e Radial distribution function - 090 / weighted by relative Sanderson electronegativities RDFDescriptor 20.6061
PaDEL 3D RDF90i Radial distribution function - 090 / weighted by relative first ionization potential RDFDescriptor 23.3369
PaDEL 3D RDF90m Radial distribution function - 090 / weighted by relative mass RDFDescriptor 10.5295
PaDEL 3D RDF90p Radial distribution function - 090 / weighted by relative polarizabilities RDFDescriptor 7.1059
PaDEL 3D RDF90s Radial distribution function - 090 / weighted by relative I-state RDFDescriptor 37.2025
PaDEL 3D RDF90u Radial distribution function - 090 / unweighted RDFDescriptor 18.4021
PaDEL 3D RDF90v Radial distribution function - 090 / weighted by relative van der Waals volumes RDFDescriptor 7.7021
PaDEL 3D RDF95e Radial distribution function - 095 / weighted by relative Sanderson electronegativities RDFDescriptor 17.0097
PaDEL 3D RDF95i Radial distribution function - 095 / weighted by relative first ionization potential RDFDescriptor 21.1411
PaDEL 3D RDF95m Radial distribution function - 095 / weighted by relative mass RDFDescriptor 4.0054
PaDEL 3D RDF95p Radial distribution function - 095 / weighted by relative polarizabilities RDFDescriptor 4.5534
PaDEL 3D RDF95s Radial distribution function - 095 / weighted by relative I-state RDFDescriptor 30.1222
PaDEL 3D RDF95u Radial distribution function - 095 / unweighted RDFDescriptor 15.7513
PaDEL 3D RDF95v Radial distribution function - 095 / weighted by relative van der Waals volumes RDFDescriptor 3.9177
PaDEL 3D RHSA THSA / total molecular surface area CPSADescriptor 0.4638
PaDEL 3D RNCG Relative negative charge -- most negative charge / total negative charge CPSADescriptor 0.0955
PaDEL 3D RNCS Relative negative charge surface area -- most negative surface area * RNCG CPSADescriptor 2.5843
PaDEL 3D RPCG Relative positive charge -- most positive charge / total positive charge CPSADescriptor 0.0538
PaDEL 3D RPCS Relative positive charge surface area -- most positive surface area * RPCG CPSADescriptor 1.7997
PaDEL 3D RPSA TPSA / total molecular surface area CPSADescriptor 0.5362
PaDEL 3D TDB10e 3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 64.3352
PaDEL 3D TDB10i 3D topological distance based autocorrelation - lag 10 / weighted by first ionization potential Autocorrelation3DDescriptor 1322.7579
PaDEL 3D TDB10m 3D topological distance based autocorrelation - lag 10 / weighted by mass Autocorrelation3DDescriptor 372.7025
PaDEL 3D TDB10p 3D topological distance based autocorrelation - lag 10 / weighted by polarizabilities Autocorrelation3DDescriptor 7.165
PaDEL 3D TDB10r 3D topological distance based autocorrelation - lag 10 / weighted by covalent radius Autocorrelation3DDescriptor 1.9589
PaDEL 3D TDB10s 3D topological distance based autocorrelation - lag 10 / weighted by I-state Autocorrelation3DDescriptor 40.3402
PaDEL 3D TDB10u 3D topological distance based autocorrelation - lag 10 / unweighted Autocorrelation3DDescriptor 7.9072
PaDEL 3D TDB10v 3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumes Autocorrelation3DDescriptor 991.779
PaDEL 3D TDB1e 3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 10.6306
PaDEL 3D TDB1i 3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential Autocorrelation3DDescriptor 186.2208
PaDEL 3D TDB1m 3D topological distance based autocorrelation - lag 1 / weighted by mass Autocorrelation3DDescriptor 148.043
PaDEL 3D TDB1p 3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities Autocorrelation3DDescriptor 2.3304
PaDEL 3D TDB1r 3D topological distance based autocorrelation - lag 1 / weighted by covalent radius Autocorrelation3DDescriptor 0.5577
PaDEL 3D TDB1s 3D topological distance based autocorrelation - lag 1 / weighted by I-state Autocorrelation3DDescriptor 5.1889
PaDEL 3D TDB1u 3D topological distance based autocorrelation - lag 1 / unweighted Autocorrelation3DDescriptor 1.2825
PaDEL 3D TDB1v 3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes Autocorrelation3DDescriptor 372.2701
PaDEL 3D TDB2e 3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 18.8245
PaDEL 3D TDB2i 3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential Autocorrelation3DDescriptor 338.0065
PaDEL 3D TDB2m 3D topological distance based autocorrelation - lag 2 / weighted by mass Autocorrelation3DDescriptor 236.2937
PaDEL 3D TDB2p 3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities Autocorrelation3DDescriptor 3.6251
PaDEL 3D TDB2r 3D topological distance based autocorrelation - lag 2 / weighted by covalent radius Autocorrelation3DDescriptor 0.9013
PaDEL 3D TDB2s 3D topological distance based autocorrelation - lag 2 / weighted by I-state Autocorrelation3DDescriptor 9.2681
PaDEL 3D TDB2u 3D topological distance based autocorrelation - lag 2 / unweighted Autocorrelation3DDescriptor 2.2675
PaDEL 3D TDB2v 3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes Autocorrelation3DDescriptor 576.5063
PaDEL 3D TDB3e 3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 26.0064
PaDEL 3D TDB3i 3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential Autocorrelation3DDescriptor 479.9907
PaDEL 3D TDB3m 3D topological distance based autocorrelation - lag 3 / weighted by mass Autocorrelation3DDescriptor 278.4263
PaDEL 3D TDB3p 3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities Autocorrelation3DDescriptor 4.0756
PaDEL 3D TDB3r 3D topological distance based autocorrelation - lag 3 / weighted by covalent radius Autocorrelation3DDescriptor 1.071
PaDEL 3D TDB3s 3D topological distance based autocorrelation - lag 3 / weighted by I-state Autocorrelation3DDescriptor 15.6018
PaDEL 3D TDB3u 3D topological distance based autocorrelation - lag 3 / unweighted Autocorrelation3DDescriptor 3.063
PaDEL 3D TDB3v 3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes Autocorrelation3DDescriptor 645.6577
PaDEL 3D TDB4e 3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 32.3147
PaDEL 3D TDB4i 3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential Autocorrelation3DDescriptor 615.8575
PaDEL 3D TDB4m 3D topological distance based autocorrelation - lag 4 / weighted by mass Autocorrelation3DDescriptor 303.5692
PaDEL 3D TDB4p 3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities Autocorrelation3DDescriptor 4.7009
PaDEL 3D TDB4r 3D topological distance based autocorrelation - lag 4 / weighted by covalent radius Autocorrelation3DDescriptor 1.2396
PaDEL 3D TDB4s 3D topological distance based autocorrelation - lag 4 / weighted by I-state Autocorrelation3DDescriptor 19.0327
PaDEL 3D TDB4u 3D topological distance based autocorrelation - lag 4 / unweighted Autocorrelation3DDescriptor 3.8561
PaDEL 3D TDB4v 3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes Autocorrelation3DDescriptor 724.0499
PaDEL 3D TDB5e 3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 39.2808
PaDEL 3D TDB5i 3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential Autocorrelation3DDescriptor 765.513
PaDEL 3D TDB5m 3D topological distance based autocorrelation - lag 5 / weighted by mass Autocorrelation3DDescriptor 336.4136
PaDEL 3D TDB5p 3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities Autocorrelation3DDescriptor 5.7217
PaDEL 3D TDB5r 3D topological distance based autocorrelation - lag 5 / weighted by covalent radius Autocorrelation3DDescriptor 1.4771
PaDEL 3D TDB5s 3D topological distance based autocorrelation - lag 5 / weighted by I-state Autocorrelation3DDescriptor 19.3015
PaDEL 3D TDB5u 3D topological distance based autocorrelation - lag 5 / unweighted Autocorrelation3DDescriptor 4.7415
PaDEL 3D TDB5v 3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes Autocorrelation3DDescriptor 867.289
PaDEL 3D TDB6e 3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 46.1765
PaDEL 3D TDB6i 3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential Autocorrelation3DDescriptor 884.1616
PaDEL 3D TDB6m 3D topological distance based autocorrelation - lag 6 / weighted by mass Autocorrelation3DDescriptor 455.3654
PaDEL 3D TDB6p 3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities Autocorrelation3DDescriptor 7.3336
PaDEL 3D TDB6r 3D topological distance based autocorrelation - lag 6 / weighted by covalent radius Autocorrelation3DDescriptor 1.8659
PaDEL 3D TDB6s 3D topological distance based autocorrelation - lag 6 / weighted by I-state Autocorrelation3DDescriptor 25.7999
PaDEL 3D TDB6u 3D topological distance based autocorrelation - lag 6 / unweighted Autocorrelation3DDescriptor 5.5978
PaDEL 3D TDB6v 3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1126.2885
PaDEL 3D TDB7e 3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 51.4406
PaDEL 3D TDB7i 3D topological distance based autocorrelation - lag 7 / weighted by first ionization potential Autocorrelation3DDescriptor 976.8178
PaDEL 3D TDB7m 3D topological distance based autocorrelation - lag 7 / weighted by mass Autocorrelation3DDescriptor 516.2099
PaDEL 3D TDB7p 3D topological distance based autocorrelation - lag 7 / weighted by polarizabilities Autocorrelation3DDescriptor 8.1275
PaDEL 3D TDB7r 3D topological distance based autocorrelation - lag 7 / weighted by covalent radius Autocorrelation3DDescriptor 2.0872
PaDEL 3D TDB7s 3D topological distance based autocorrelation - lag 7 / weighted by I-state Autocorrelation3DDescriptor 31.0696
PaDEL 3D TDB7u 3D topological distance based autocorrelation - lag 7 / unweighted Autocorrelation3DDescriptor 6.2163
PaDEL 3D TDB7v 3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1251.7686
PaDEL 3D TDB8e 3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 57.1174
PaDEL 3D TDB8i 3D topological distance based autocorrelation - lag 8 / weighted by first ionization potential Autocorrelation3DDescriptor 1093.8135
PaDEL 3D TDB8m 3D topological distance based autocorrelation - lag 8 / weighted by mass Autocorrelation3DDescriptor 504.2271
PaDEL 3D TDB8p 3D topological distance based autocorrelation - lag 8 / weighted by polarizabilities Autocorrelation3DDescriptor 8.4214
PaDEL 3D TDB8r 3D topological distance based autocorrelation - lag 8 / weighted by covalent radius Autocorrelation3DDescriptor 2.1935
PaDEL 3D TDB8s 3D topological distance based autocorrelation - lag 8 / weighted by I-state Autocorrelation3DDescriptor 34.6098
PaDEL 3D TDB8u 3D topological distance based autocorrelation - lag 8 / unweighted Autocorrelation3DDescriptor 6.877
PaDEL 3D TDB8v 3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1275.5275
PaDEL 3D TDB9e 3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 60.7364
PaDEL 3D TDB9i 3D topological distance based autocorrelation - lag 9 / weighted by first ionization potential Autocorrelation3DDescriptor 1192.2811
PaDEL 3D TDB9m 3D topological distance based autocorrelation - lag 9 / weighted by mass Autocorrelation3DDescriptor 470.9742
PaDEL 3D TDB9p 3D topological distance based autocorrelation - lag 9 / weighted by polarizabilities Autocorrelation3DDescriptor 8.3125
PaDEL 3D TDB9r 3D topological distance based autocorrelation - lag 9 / weighted by covalent radius Autocorrelation3DDescriptor 2.1798
PaDEL 3D TDB9s 3D topological distance based autocorrelation - lag 9 / weighted by I-state Autocorrelation3DDescriptor 37.5082
PaDEL 3D TDB9u 3D topological distance based autocorrelation - lag 9 / unweighted Autocorrelation3DDescriptor 7.4226
PaDEL 3D TDB9v 3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1209.0786
PaDEL 3D THSA Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSADescriptor 356.4586
PaDEL 3D TPSA Topological polar surface area Molecular property descriptor 412.077
PaDEL 3D TPSA Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 CPSADescriptor 412.077
PaDEL 3D Te T total size index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 17.9941
PaDEL 3D Ti T total size index / weighted by relative first ionization potential PaDEL WHIM Descriptor 18.3131
PaDEL 3D Tm T total size index / weighted by relative mass PaDEL WHIM Descriptor 16.1567
PaDEL 3D Tp T total size index / weighted by relative polarizabilities PaDEL WHIM Descriptor 16.4063
PaDEL 3D Ts T total size index / weighted by relative I-state PaDEL WHIM Descriptor 18.1606
PaDEL 3D Tu T total size index / unweighted PaDEL WHIM Descriptor 17.9907
PaDEL 3D Tv T total size index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 16.1951
PaDEL 3D Ve V total size index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 233.6676
PaDEL 3D Vi V total size index / weighted by relative first ionization potential PaDEL WHIM Descriptor 244.8259
PaDEL 3D Vm V total size index / weighted by relative mass PaDEL WHIM Descriptor 171.5678
PaDEL 3D Vp V total size index / weighted by relative polarizabilities PaDEL WHIM Descriptor 175.3209
PaDEL 3D Vs V total size index / weighted by relative I-state PaDEL WHIM Descriptor 238.9893
PaDEL 3D Vu V total size index / unweighted PaDEL WHIM Descriptor 231.9663
PaDEL 3D Vv V total size index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 170.41
PaDEL 3D WNSA-1 PNSA-1 * total molecular surface area /1000 CPSADescriptor 234.6517
PaDEL 3D WNSA-2 PNSA-2 * total molecular surface area / 1000 CPSADescriptor -950.9367
PaDEL 3D WNSA-3 PNSA-3 * total molecular surface area / 1000 CPSADescriptor -68.123
PaDEL 3D WPSA-1 PPSA-1 * total molecular surface area / 1000 CPSADescriptor 355.9952
PaDEL 3D WPSA-2 PPSA-2 * total molecular surface area /1000 CPSADescriptor 1442.6868
PaDEL 3D WPSA-3 PPSA-3 * total molecular surface area / 1000 CPSADescriptor 43.3545
PaDEL 3D geomDiameter Geometrical diameter (maximum geometric eccentricity) PaDEL Petitjean Shape Index Descriptor 11.9831
PaDEL 3D geomRadius Geometrical radius (minimum geometric eccentricity) PaDEL Petitjean Shape Index Descriptor 6.7602
PaDEL 3D geomShape Petitjean geometric shape index PaDEL Petitjean Shape Index Descriptor 0.7726
RDKit 2D Asphericity Molecular asphericity Geometrical descriptor 0.2199
RDKit 2D BalabanJ Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982). Topological descriptor 1.752
RDKit 2D BertzCT A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981). Topological descriptor 1008.9386
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 23.3171
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 16.6917
RDKit 2D Chi0v From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 16.6917
RDKit 2D Chi1 From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 15.0783
RDKit 2D Chi1n Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991). Connectivity descriptor 9.7199
RDKit 2D Chi1v From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 9.7199
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 7.7269
RDKit 2D Chi2v From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 7.7269
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 5.517
RDKit 2D Chi3v From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 5.517
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 3.7693
RDKit 2D Chi4v From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 3.7693
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 65.9456
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 40.5402
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 22.6259
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 18.1991
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 19.0565
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 0
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 14.2106
RDKit 2D Eccentricity Molecular eccentricity Geometrical descriptor 0.9112
RDKit 2D ExactMolWt The molecule's exact molecular weight. Molecular property descriptor 450.1162
RDKit 2D FpDensityMorgan1 Morgan fingerprint density Topological descriptor 0.875
RDKit 2D FpDensityMorgan2 Morgan fingerprint density Topological descriptor 1.5938
RDKit 2D FpDensityMorgan3 Morgan fingerprint density Topological descriptor 2.2813
RDKit 2D FractionCSP3 The fraction of C atoms that are SP3 hybridized. Constitutional descriptor 0.381
RDKit 2D HallKierAlpha The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991). Topological descriptor -3.09
RDKit 2D HeavyAtomCount Number of heavy atoms of a molecule. Constitutional descriptor 32
RDKit 2D HeavyAtomMolWt The average molecular weight of the molecule ignoring hydrogens Constitutional descriptor 428.22
RDKit 2D InertialShapeFactor Inertial shape factor Geometrical descriptor 0.0003
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 2.7304
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 11201188.1956
RDKit 2D Kappa1 Hall-Kier Kappa1 value Topological descriptor 22.1164
RDKit 2D Kappa2 Hall-Kier Kappa2 value Topological descriptor 8.1136
RDKit 2D Kappa3 Hall-Kier Kappa2 value Topological descriptor 3.6963
RDKit 2D LabuteASA Labute's Approximate Surface Area (ASA from MOE) MOE-type descriptor 180.8231
RDKit 2D MaxAbsEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor 13.2846
RDKit 2D MaxAbsPartialCharge Returns molecular charge descriptors Topological descriptor 0.5077
RDKit 2D MaxEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor 13.2846
RDKit 2D MaxPartialCharge Returns molecular charge descriptors Topological descriptor 0.2029
RDKit 2D MinAbsEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor 0.1538
RDKit 2D MinAbsPartialCharge Returns molecular charge descriptors Topological descriptor 0.2029
RDKit 2D MinEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor -1.7105
RDKit 2D MinPartialCharge Returns molecular charge descriptors Topological descriptor -0.5077
RDKit 2D MolLogP Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999) Molecular property descriptor 0.0381
RDKit 2D MolMR Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999) Molecular property descriptor 104.4711
RDKit 2D MolWt The average molecular weight of the molecule Molecular property descriptor 450.396
RDKit 2D NHOHCount Number of NHs or OHs Constitutional descriptor 7
RDKit 2D NOCount Number of Nitrogens and Oxygens Constitutional descriptor 11
RDKit 2D NPR1 Normalized principal moments ratio 1 Geometrical descriptor 0.4119
RDKit 2D NPR2 Normalized principal moments ratio 2 Geometrical descriptor 0.7894
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 2
RDKit 2D NumAliphaticRings The number of aliphatic (containing at least one non-aromatic bond) rings for a molecule Constitutional descriptor 2
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 0
RDKit 2D NumAromaticRings The number of aromatic rings for a molecule Constitutional descriptor 2
RDKit 2D NumHAcceptors Number of Hydrogen Bond Acceptors Constitutional descriptor 11
RDKit 2D NumHDonors Number of Hydrogen Bond Donors Constitutional descriptor 7
RDKit 2D NumHeteroatoms Number of Heteroatoms Constitutional descriptor 11
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 3
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 1
RDKit 2D NumSaturatedRings The number of saturated rings for a molecule Constitutional descriptor 1
RDKit 2D NumValenceElectrons The number of valence electrons the molecule has Constitutional descriptor 172
RDKit 2D PBF Plane of Best Fit Geometrical descriptor 1.179
RDKit 2D PEOE_VSA1 MOE Charge VSA Descriptor 1 MOE-type descriptor 49.9563
RDKit 2D PEOE_VSA10 MOE Charge VSA Descriptor 10 MOE-type descriptor 41.1239
RDKit 2D PEOE_VSA11 MOE Charge VSA Descriptor 11 MOE-type descriptor 29.997
RDKit 2D PEOE_VSA12 MOE Charge VSA Descriptor 12 MOE-type descriptor 5.7832
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 6.0664
RDKit 2D PEOE_VSA7 MOE Charge VSA Descriptor 7 MOE-type descriptor 24.6199
RDKit 2D PEOE_VSA8 MOE Charge VSA Descriptor 8 MOE-type descriptor 12.1327
RDKit 2D PEOE_VSA9 MOE Charge VSA Descriptor 9 MOE-type descriptor 6.104
RDKit 2D PMI1 First Principal moment of Inertia Geometrical descriptor 2811.6643
RDKit 2D PMI2 Second Principal moment of Inertia Geometrical descriptor 5388.4873
RDKit 2D PMI3 Third Principal moment of Inertia Geometrical descriptor 6825.7998
RDKit 2D RadiusOfGyration Radius of gyration Geometrical descriptor 4.0842
RDKit 2D RingCount The number of rings for a molecule Constitutional descriptor 4
RDKit 2D SMR_VSA1 MOE MR VSA Descriptor 1 MOE-type descriptor 54.7508
RDKit 2D SMR_VSA10 MOE MR VSA Descriptor 10 MOE-type descriptor 5.7832
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 49.8376
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 41.4587
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 28.7476
RDKit 2D SlogP_VSA1 MOE logP VSA Descriptor 1 MOE-type descriptor 4.7369
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 28.7476
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 78.3388
RDKit 2D SlogP_VSA3 MOE logP VSA Descriptor 3 MOE-type descriptor 9.4737
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 28.9491
RDKit 2D SlogP_VSA6 MOE logP VSA Descriptor 6 MOE-type descriptor 30.3318
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 0
RDKit 2D SlogP_VSA9 MOE logP VSA Descriptor 9 MOE-type descriptor 0
RDKit 2D SpherocityIndex Molecular spherocity Index Geometrical descriptor 0.3311
RDKit 2D TPSA Topological polar surface area Molecular property descriptor 186.37
RDKit 2D TPSA Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 CPSADescriptor 186.37
RDKit 2D VSA_EState1 VSA EState Descriptor 1 MOE-type descriptor 16.9059
RDKit 2D VSA_EState10 VSA EState Descriptor 10 MOE-type descriptor 0
RDKit 2D VSA_EState2 VSA EState Descriptor 2 MOE-type descriptor 13.2846
RDKit 2D VSA_EState3 VSA EState Descriptor 3 MOE-type descriptor 69.7145
RDKit 2D VSA_EState4 VSA EState Descriptor 4 MOE-type descriptor -0.1
RDKit 2D VSA_EState5 VSA EState Descriptor 5 MOE-type descriptor -2.7866
RDKit 2D VSA_EState6 VSA EState Descriptor 6 MOE-type descriptor 5.7171
RDKit 2D VSA_EState7 VSA EState Descriptor 7 MOE-type descriptor -10.008
RDKit 2D VSA_EState8 VSA EState Descriptor 8 MOE-type descriptor 1.4392
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 3
RDKit 2D fr_Al_OH_noTert Number of aliphatic hydroxyl groups excluding tert-OH Constitutional descriptor 3
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 1
RDKit 2D fr_C_O_noCOO Number of carbonyl O, excluding COOH Constitutional descriptor 1
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 0
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 1
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 3
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 1
RDKit 2D fr_ketone_Topliss Number of ketones excluding diaryl, a,b-unsat. Constitutional descriptor 1
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 0.313
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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.