MMsINC Database Search


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MMsINC code: MMs00096247

Type: Neutral
Formula: C₁₇H₁₂Cl₂O₃

SMILES:

Clc1cc2c(OC(=O)C=C2C)cc1OCc1ccc(Cl)cc1

InChI:

InChI=1/C17H12Cl2O3/c1-10-6-17(20)22-15-8-16(14(19)7-13(10)15)21-9-11-2-4-12(18)5-3-11/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8591 kcal/mol

Physical Properties
Molecular Weight: 335.186 g/mol	logS: -6.38826	SlogP: 5.1611	Reactive groups: 0

Topological Properties
Globularity: 0.0466316	Sterimol/B1: 3.61878	Sterimol/B2: 3.61936	Sterimol/B3: 3.8798
Sterimol/B4: 6.45299	Sterimol/L: 17.6539

Surface and Volume Properties
Accessible surface: 554.769	Positive charged surface: 236.264	Negative charged surface: 318.506	Volume: 291
Hydrophobic surface: 483.446	Hydrophilic surface: 71.323

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.