MMsINC Database Search


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MMsINC code: MMs00006549

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

O(C)c1ccc(cc1)C(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1323 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.50807	SlogP: 2.9262	Reactive groups: 0

Topological Properties
Globularity: 0.0268804	Sterimol/B1: 2.52619	Sterimol/B2: 3.11353	Sterimol/B3: 3.68536
Sterimol/B4: 4.681	Sterimol/L: 14.5895

Surface and Volume Properties
Accessible surface: 427.102	Positive charged surface: 256.821	Negative charged surface: 170.281	Volume: 213.625
Hydrophobic surface: 382.002	Hydrophilic surface: 45.1

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.