MMsINC Database Search


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MMsINC code: MMs02792489

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

O(C(=O)c1cc(ccc1)-c1ccc(cc1)C)C

InChI:

InChI=1/C15H14O2/c1-11-6-8-12(9-7-11)13-4-3-5-14(10-13)15(16)17-2/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8671 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -4.66691	SlogP: 3.44862	Reactive groups: 0

Topological Properties
Globularity: 0.00717421	Sterimol/B1: 2.37543	Sterimol/B2: 2.51222	Sterimol/B3: 3.00713
Sterimol/B4: 6.10166	Sterimol/L: 15.8223

Surface and Volume Properties
Accessible surface: 471.948	Positive charged surface: 273.503	Negative charged surface: 187.824	Volume: 233.375
Hydrophobic surface: 432.166	Hydrophilic surface: 39.782

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.