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MMsINC code: MMs02859887

Type: Neutral
Formula: C₁₅H₁₃ClO₃

SMILES:

Clc1ccc(cc1)-c1cc(OC)c(cc1)CC(O)=O

InChI:

InChI=1/C15H13ClO3/c1-19-14-8-11(2-3-12(14)9-15(17)18)10-4-6-13(16)7-5-10/h2-8H,9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9118 kcal/mol

Physical Properties
Molecular Weight: 276.719 g/mol	logS: -4.6268	SlogP: 3.64267	Reactive groups: 0

Topological Properties
Globularity: 0.0398649	Sterimol/B1: 2.28715	Sterimol/B2: 2.49042	Sterimol/B3: 3.67553
Sterimol/B4: 7.22006	Sterimol/L: 15.9864

Surface and Volume Properties
Accessible surface: 497.551	Positive charged surface: 261.341	Negative charged surface: 223.695	Volume: 253.25
Hydrophobic surface: 403.043	Hydrophilic surface: 94.508

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02859888
PUBCHEM-ZINC02033344