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MMsINC code: MMs02875975

Type: Ionized
Formula: C₁₁H₉Cl₂O₃-

SMILES:

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

InChI:

InChI=1/C11H10Cl2O3/c1-2-16-11-8(12)5-7(6-9(11)13)3-4-10(14)15/h3-6H,2H2,1H3,(H,14,15)/p-1/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3334 kcal/mol

Physical Properties
Molecular Weight: 260.096 g/mol	logS: -3.96672	SlogP: 2.1552	Reactive groups: 0

Topological Properties
Globularity: 0.0340559	Sterimol/B1: 2.457	Sterimol/B2: 3.42616	Sterimol/B3: 4.33509
Sterimol/B4: 5.12494	Sterimol/L: 14.5477

Surface and Volume Properties
Accessible surface: 453.841	Positive charged surface: 183.689	Negative charged surface: 270.152	Volume: 218.25
Hydrophobic surface: 312.105	Hydrophilic surface: 141.736

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:

MMs02875974
PUBCHEM-ZINC02140883