MMsINC Database Search


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MMsINC code: MMs00005945

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C15H14O2/c1-12(16)14-8-5-9-15(10-14)17-11-13-6-3-2-4-7-13/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.241 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -3.51543	SlogP: 3.7346	Reactive groups: 0

Topological Properties
Globularity: 0.0584451	Sterimol/B1: 3.34459	Sterimol/B2: 3.61666	Sterimol/B3: 3.61833
Sterimol/B4: 5.4419	Sterimol/L: 15.6042

Surface and Volume Properties
Accessible surface: 471.787	Positive charged surface: 262.606	Negative charged surface: 209.181	Volume: 234.75
Hydrophobic surface: 420.941	Hydrophilic surface: 50.846

Pharmacophoric Properties
Hydrogen bond donors: 0	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.