MMsINC Database Search


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MMsINC code: MMs00453703

Type: Neutral
Formula: C₁₅H₉ClO₃

SMILES:

Clc1cc2OC(=O)C(c3ccccc3)=C(O)c2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0576 kcal/mol

Physical Properties
Molecular Weight: 272.687 g/mol	logS: -4.95686	SlogP: 3.6853	Reactive groups: 0

Topological Properties
Globularity: 0.0560737	Sterimol/B1: 3.11216	Sterimol/B2: 3.21942	Sterimol/B3: 3.56618
Sterimol/B4: 4.57537	Sterimol/L: 15.5094

Surface and Volume Properties
Accessible surface: 462.279	Positive charged surface: 209.34	Negative charged surface: 252.939	Volume: 239.375
Hydrophobic surface: 377.486	Hydrophilic surface: 84.793

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.