MMsINC Database Search


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MMsINC code: MMs00835008

Type: Ionized
Formula: C₁₂H₈ClO₃-

SMILES:

Clc1cccc(-c2oc(cc2)C(=O)[O-])c1C

InChI:

InChI=1/C12H9ClO3/c1-7-8(3-2-4-9(7)13)10-5-6-11(16-10)12(14)15/h2-6H,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8167 kcal/mol

Physical Properties
Molecular Weight: 235.646 g/mol	logS: -4.65624	SlogP: 2.27192	Reactive groups: 0

Topological Properties
Globularity: 0.0662716	Sterimol/B1: 2.29199	Sterimol/B2: 2.3231	Sterimol/B3: 3.87636
Sterimol/B4: 6.08933	Sterimol/L: 12.9681

Surface and Volume Properties
Accessible surface: 419.617	Positive charged surface: 169.805	Negative charged surface: 249.811	Volume: 206.125
Hydrophobic surface: 322.484	Hydrophilic surface: 97.133

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:

MMs00835007
CHEMDIV-ZINC00157138