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MMsINC code: MMs02360938

Type: Neutral
Formula: C₁₅H₁₃ClO₂

SMILES:

Clc1cc(ccc1CCc1ccccc1)C(O)=O

InChI:

InChI=1/C15H13ClO2/c16-14-10-13(15(17)18)9-8-12(14)7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6137 kcal/mol

Physical Properties
Molecular Weight: 260.72 g/mol	logS: -4.26642	SlogP: 3.82334	Reactive groups: 0

Topological Properties
Globularity: 0.0219565	Sterimol/B1: 2.80384	Sterimol/B2: 2.82202	Sterimol/B3: 3.8071
Sterimol/B4: 4.56545	Sterimol/L: 16.0981

Surface and Volume Properties
Accessible surface: 478.653	Positive charged surface: 234.555	Negative charged surface: 244.099	Volume: 246.5
Hydrophobic surface: 382.017	Hydrophilic surface: 96.636

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02360939
NCID-ZINC01746774