MMsINC Database Search


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MMsINC code: MMs02571236

Type: Neutral
Formula: C₁₅H₉ClO₃

SMILES:

Clc1cc2c(OC(=C(O)C2=O)c2ccccc2)cc1

InChI:

InChI=1/C15H9ClO3/c16-10-6-7-12-11(8-10)13(17)14(18)15(19-12)9-4-2-1-3-5-9/h1-8,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5072 kcal/mol

Physical Properties
Molecular Weight: 272.687 g/mol	logS: -4.95686	SlogP: 3.8419	Reactive groups: 1

Topological Properties
Globularity: 0.0413991	Sterimol/B1: 2.82602	Sterimol/B2: 2.9118	Sterimol/B3: 3.5582
Sterimol/B4: 5.27053	Sterimol/L: 15.4247

Surface and Volume Properties
Accessible surface: 469.418	Positive charged surface: 221.378	Negative charged surface: 248.039	Volume: 237.5
Hydrophobic surface: 389.118	Hydrophilic surface: 80.3

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.