MMsINC Database Search


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MMsINC code: MMs00020435

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O=C(CCC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H14O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-10H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.63 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -3.55288	SlogP: 3.5324	Reactive groups: 0

Topological Properties
Globularity: 0.00583349	Sterimol/B1: 2.37334	Sterimol/B2: 2.37694	Sterimol/B3: 3.50629
Sterimol/B4: 4.26571	Sterimol/L: 16.7586

Surface and Volume Properties
Accessible surface: 487.534	Positive charged surface: 261.941	Negative charged surface: 225.593	Volume: 240.625
Hydrophobic surface: 422.725	Hydrophilic surface: 64.809

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.