MMsINC Database Search


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MMsINC code: MMs02546420

Type: Ionized
Formula: C₉H₈ClO₄-

SMILES:

Clc1cc(OC)c(OC)cc1C(=O)[O-]

InChI:

InChI=1/C9H9ClO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2964 kcal/mol

Physical Properties
Molecular Weight: 215.612 g/mol	logS: -2.44978	SlogP: 0.7207	Reactive groups: 0

Topological Properties
Globularity: 0.0419462	Sterimol/B1: 2.54094	Sterimol/B2: 2.65162	Sterimol/B3: 2.67332
Sterimol/B4: 8.71786	Sterimol/L: 11.1852

Surface and Volume Properties
Accessible surface: 394.932	Positive charged surface: 228.037	Negative charged surface: 166.895	Volume: 183.375
Hydrophobic surface: 299.242	Hydrophilic surface: 95.69

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02546419
OAKWOOD-ZINC02571849