MMsINC Database Search


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MMsINC code: MMs01073264

Type: Ionized
Formula: C₁₁H₅Cl₂O₃-

SMILES:

Clc1c(cccc1Cl)-c1oc(cc1)C(=O)[O-]

InChI:

InChI=1/C11H6Cl2O3/c12-7-3-1-2-6(10(7)13)8-4-5-9(16-8)11(14)15/h1-5H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5648 kcal/mol

Physical Properties
Molecular Weight: 256.064 g/mol	logS: -5.23006	SlogP: 2.6169	Reactive groups: 0

Topological Properties
Globularity: 0.0340559	Sterimol/B1: 2.34972	Sterimol/B2: 2.53001	Sterimol/B3: 3.16491
Sterimol/B4: 6.23647	Sterimol/L: 13.2388

Surface and Volume Properties
Accessible surface: 416.922	Positive charged surface: 136.015	Negative charged surface: 280.908	Volume: 204
Hydrophobic surface: 318.656	Hydrophilic surface: 98.266

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs01073263
CHEMSTAR-ZINC00157395