MMsINC Database Search


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MMsINC code: MMs03070037

Type: Ionized
Formula: C₉H₇Cl₂O₃-

SMILES:

Clc1cc(Cl)cc(CC(=O)[O-])c1OC

InChI:

InChI=1/C9H8Cl2O3/c1-14-9-5(3-8(12)13)2-6(10)4-7(9)11/h2,4H,3H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5101 kcal/mol

Physical Properties
Molecular Weight: 234.058 g/mol	logS: -3.19516	SlogP: 1.29437	Reactive groups: 0

Topological Properties
Globularity: 0.147596	Sterimol/B1: 2.35126	Sterimol/B2: 2.51852	Sterimol/B3: 4.08502
Sterimol/B4: 8.42404	Sterimol/L: 10.9491

Surface and Volume Properties
Accessible surface: 396.298	Positive charged surface: 156.919	Negative charged surface: 239.379	Volume: 189.625
Hydrophobic surface: 301.173	Hydrophilic surface: 95.125

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03070036
PUBCHEM-ZINC03750815