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ASINEX-ZINC04770682

MMsINC code: MMs00370227

Type: Ionized
Formula: C₂₃H₂₄NO₆-

SMILES:

O1c2c(C3CC1(N(CCc1cc(OC)c(OC)cc1)C(=O)C3C(=O)[O-])C)cccc2

InChI:

InChI=1/C23H25NO6/c1-23-13-16(15-6-4-5-7-17(15)30-23)20(22(26)27)21(25)24(23)11-10-14-8-9-18(28-2)19(12-14)29-3/h4-9,12,16,20H,10-11,13H2,1-3H3,(H,26,27)/p-1/t16-,20-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2186 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.446 g/mol	logS: -4.23695	SlogP: 1.73707	Reactive groups: 0

Topological Properties
Globularity: 0.13644	Sterimol/B1: 2.23573	Sterimol/B2: 3.2458	Sterimol/B3: 6.94725
Sterimol/B4: 7.89115	Sterimol/L: 17.8696

Surface and Volume Properties
Accessible surface: 657.219	Positive charged surface: 432.314	Negative charged surface: 224.905	Volume: 385.25
Hydrophobic surface: 530.233	Hydrophilic surface: 126.986

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00370226
ASINEX-ZINC04770682