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MMsINC code: MMs02292763

Type: Ionized
Formula: C₁₀H₇Cl₂O₃-

SMILES:

Clc1cc(Cl)cc(C(=O)[O-])c1OCC=C

InChI:

InChI=1/C10H8Cl2O3/c1-2-3-15-9-7(10(13)14)4-6(11)5-8(9)12/h2,4-5H,1,3H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6405 kcal/mol

Physical Properties
Molecular Weight: 246.069 g/mol	logS: -3.62992	SlogP: 1.9217	Reactive groups: 0

Topological Properties
Globularity: 0.0395532	Sterimol/B1: 2.65847	Sterimol/B2: 3.31142	Sterimol/B3: 5.00468
Sterimol/B4: 5.01415	Sterimol/L: 13.5086

Surface and Volume Properties
Accessible surface: 418.27	Positive charged surface: 135.65	Negative charged surface: 282.62	Volume: 202.625
Hydrophobic surface: 279.395	Hydrophilic surface: 138.875

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs02292762
NCID-ZINC01653871