MMsINC Database Search


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MMsINC code: MMs02216536

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

O(CC(=O)c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6142 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.53451	SlogP: 2.9483	Reactive groups: 0

Topological Properties
Globularity: 0.00418681	Sterimol/B1: 2.37371	Sterimol/B2: 2.37638	Sterimol/B3: 3.33668
Sterimol/B4: 4.82454	Sterimol/L: 14.8102

Surface and Volume Properties
Accessible surface: 444.602	Positive charged surface: 233.166	Negative charged surface: 211.437	Volume: 214.625
Hydrophobic surface: 401.475	Hydrophilic surface: 43.127

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.