MMsINC Database Search


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MMsINC code: MMs00049113

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

O(C)c1ccc(cc1)-c1ccccc1C=O

InChI:

InChI=1/C14H12O2/c1-16-13-8-6-11(7-9-13)14-5-3-2-4-12(14)10-15/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4223 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.86775	SlogP: 3.1747	Reactive groups: 1

Topological Properties
Globularity: 0.0494836	Sterimol/B1: 2.55214	Sterimol/B2: 3.23411	Sterimol/B3: 4.1865
Sterimol/B4: 4.55354	Sterimol/L: 14.2249

Surface and Volume Properties
Accessible surface: 427.811	Positive charged surface: 261.896	Negative charged surface: 161.796	Volume: 213.75
Hydrophobic surface: 361.532	Hydrophilic surface: 66.279

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.