MMsINC Database Search


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MMsINC code: MMs00588776

Type: Neutral
Formula: C₁₅H₉ClO₃

SMILES:

Clc1ccccc1C1=COc2c(ccc(O)c2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0336 kcal/mol

Physical Properties
Molecular Weight: 272.687 g/mol	logS: -4.63162	SlogP: 3.6618	Reactive groups: 1

Topological Properties
Globularity: 0.0531487	Sterimol/B1: 2.14892	Sterimol/B2: 2.96774	Sterimol/B3: 4.66687
Sterimol/B4: 4.81775	Sterimol/L: 14.9191

Surface and Volume Properties
Accessible surface: 456.549	Positive charged surface: 215.481	Negative charged surface: 241.068	Volume: 237.375
Hydrophobic surface: 380.118	Hydrophilic surface: 76.431

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.