MMsINC Database Search


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MMsINC code: MMs02792427

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

OCc1ccccc1-c1ccc(cc1)C=O

InChI:

InChI=1/C14H12O2/c15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-16/h1-9,16H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1228 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.58839	SlogP: 2.9248	Reactive groups: 1

Topological Properties
Globularity: 0.0637039	Sterimol/B1: 2.7606	Sterimol/B2: 2.95279	Sterimol/B3: 3.54505
Sterimol/B4: 5.88881	Sterimol/L: 13.2814

Surface and Volume Properties
Accessible surface: 429.415	Positive charged surface: 249.005	Negative charged surface: 176.227	Volume: 212
Hydrophobic surface: 312.382	Hydrophilic surface: 117.033

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.