MMsINC Database Search


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MMsINC code: MMs00728148

Type: Neutral
Formula: C₁₅H₁₃ClO₂

SMILES:

Clc1ccccc1C(Oc1cccc(C)c1C)=O

InChI:

InChI=1/C15H13ClO2/c1-10-6-5-9-14(11(10)2)18-15(17)12-7-3-4-8-13(12)16/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9801 kcal/mol

Physical Properties
Molecular Weight: 260.72 g/mol	logS: -4.86762	SlogP: 4.17604	Reactive groups: 0

Topological Properties
Globularity: 0.0970275	Sterimol/B1: 2.39588	Sterimol/B2: 3.88101	Sterimol/B3: 4.82958
Sterimol/B4: 6.08924	Sterimol/L: 14.2883

Surface and Volume Properties
Accessible surface: 471.671	Positive charged surface: 238.168	Negative charged surface: 233.504	Volume: 247.125
Hydrophobic surface: 456.267	Hydrophilic surface: 15.404

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.