MMsINC Database Search


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MMsINC code: MMs02339485

Type: Neutral
Formula: C₁₄H₁₁ClO₂

SMILES:

Clc1cc(ccc1)C(=O)c1cc(C)c(O)cc1

InChI:

InChI=1/C14H11ClO2/c1-9-7-11(5-6-13(9)16)14(17)10-3-2-4-12(15)8-10/h2-8,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3305 kcal/mol

Physical Properties
Molecular Weight: 246.693 g/mol	logS: -3.9905	SlogP: 3.58502	Reactive groups: 0

Topological Properties
Globularity: 0.0505637	Sterimol/B1: 2.2807	Sterimol/B2: 3.08946	Sterimol/B3: 4.06266
Sterimol/B4: 6.53405	Sterimol/L: 13.0388

Surface and Volume Properties
Accessible surface: 447.757	Positive charged surface: 214.481	Negative charged surface: 233.276	Volume: 228.875
Hydrophobic surface: 369.148	Hydrophilic surface: 78.609

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.