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MMsINC code: MMs02901376

Type: Neutral
Formula: C₁₆H₉ClO₃

SMILES:

Clc1cc(C=C2C(=O)c3c(cccc3)C2=O)c(O)cc1

InChI:

InChI=1/C16H9ClO3/c17-10-5-6-14(18)9(7-10)8-13-15(19)11-3-1-2-4-12(11)16(13)20/h1-8,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8369 kcal/mol

Physical Properties
Molecular Weight: 284.698 g/mol	logS: -4.79919	SlogP: 3.5082	Reactive groups: 1

Topological Properties
Globularity: 0.0362503	Sterimol/B1: 2.79037	Sterimol/B2: 3.56231	Sterimol/B3: 4.65085
Sterimol/B4: 5.19552	Sterimol/L: 14.1871

Surface and Volume Properties
Accessible surface: 479.609	Positive charged surface: 217.874	Negative charged surface: 261.734	Volume: 248.625
Hydrophobic surface: 370.595	Hydrophilic surface: 109.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.