MMsINC Database Search


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MMsINC code: MMs02852652

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

Oc1ccccc1C(=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9403 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.56966	SlogP: 2.93162	Reactive groups: 0

Topological Properties
Globularity: 0.122414	Sterimol/B1: 2.67529	Sterimol/B2: 3.5857	Sterimol/B3: 4.16791
Sterimol/B4: 5.46097	Sterimol/L: 13.2936

Surface and Volume Properties
Accessible surface: 432.696	Positive charged surface: 237.061	Negative charged surface: 195.635	Volume: 215.625
Hydrophobic surface: 359.678	Hydrophilic surface: 73.018

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.