MMsINC Database Search


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MMsINC code: MMs02277586

Type: Ionized
Formula: C₁₂H₈ClO₅-

SMILES:

Clc1ccc(cc1)C(=O)CC(=O)\C=C(/O)\C(=O)[O-]

InChI:

InChI=1/C12H9ClO5/c13-8-3-1-7(2-4-8)10(15)5-9(14)6-11(16)12(17)18/h1-4,6,16H,5H2,(H,17,18)/p-1/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0025 kcal/mol

Physical Properties
Molecular Weight: 267.644 g/mol	logS: -3.07354	SlogP: 0.6737	Reactive groups: 1

Topological Properties
Globularity: 0.0739691	Sterimol/B1: 2.85016	Sterimol/B2: 3.42687	Sterimol/B3: 3.43337
Sterimol/B4: 5.3374	Sterimol/L: 15.8152

Surface and Volume Properties
Accessible surface: 461.943	Positive charged surface: 173.373	Negative charged surface: 288.57	Volume: 223.25
Hydrophobic surface: 272.697	Hydrophilic surface: 189.246

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02277585
NCID-ZINC01633289