MMsINC Database Search


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MMsINC code: MMs00848438

Type: Ionized
Formula: C₁₁H₅Cl₂O₃-

SMILES:

Clc1cc(Cl)ccc1-c1oc(cc1)C(=O)[O-]

InChI:

InChI=1/C11H6Cl2O3/c12-6-1-2-7(8(13)5-6)9-3-4-10(16-9)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)=40.1433 kcal/mol

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

Topological Properties
Globularity: 0.0294548	Sterimol/B1: 2.31176	Sterimol/B2: 2.71938	Sterimol/B3: 3.1592
Sterimol/B4: 6.19834	Sterimol/L: 14.1097

Surface and Volume Properties
Accessible surface: 421.925	Positive charged surface: 130.441	Negative charged surface: 291.484	Volume: 204.75
Hydrophobic surface: 322.21	Hydrophilic surface: 99.715

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:

MMs00848437
CHEMDIV-ZINC00266884