MMsINC Database Search


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MMsINC code: MMs00591023

Type: Neutral
Formula: C₁₄H₁₁ClO₃

SMILES:

Clc1cc(ccc1)CC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C14H11ClO3/c15-10-3-1-2-9(6-10)7-13(17)12-5-4-11(16)8-14(12)18/h1-6,8,16,18H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2297 kcal/mol

Physical Properties
Molecular Weight: 262.692 g/mol	logS: -3.52955	SlogP: 3.17657	Reactive groups: 0

Topological Properties
Globularity: 0.0833704	Sterimol/B1: 2.44365	Sterimol/B2: 3.49285	Sterimol/B3: 4.50536
Sterimol/B4: 5.77053	Sterimol/L: 14.8372

Surface and Volume Properties
Accessible surface: 473.339	Positive charged surface: 241.137	Negative charged surface: 232.202	Volume: 235.375
Hydrophobic surface: 357.665	Hydrophilic surface: 115.674

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: no related molecules available.