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MMsINC code: MMs00940930

Type: Ionized
Formula: C₁₈H₁₀ClNO₄-2

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(C(=O)[O-])c1CC(=O)[O-]

InChI:

InChI=1/C18H12ClNO4/c19-11-7-5-10(6-8-11)17-13(9-15(21)22)16(18(23)24)12-3-1-2-4-14(12)20-17/h1-8H,9H2,(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3251 kcal/mol

Physical Properties
Molecular Weight: 339.734 g/mol	logS: -5.62406	SlogP: 1.21107	Reactive groups: 0

Topological Properties
Globularity: 0.0992587	Sterimol/B1: 3.69224	Sterimol/B2: 3.7627	Sterimol/B3: 4.13297
Sterimol/B4: 6.00857	Sterimol/L: 15.3674

Surface and Volume Properties
Accessible surface: 530.782	Positive charged surface: 199.04	Negative charged surface: 325.213	Volume: 290.125
Hydrophobic surface: 373.932	Hydrophilic surface: 156.85

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 0

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

search links for this molecule:

Parent related molecule:

MMs00940929
CHEMDIV-ZINC04670151