MMsINC Database Search


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MMsINC code: MMs00004424

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

Oc1ccc(cc1)C(=O)Cc1ccccc1

InChI:

InChI=1/C14H12O2/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9,15H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0774 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.15721	SlogP: 2.81757	Reactive groups: 0

Topological Properties
Globularity: 0.0767764	Sterimol/B1: 3.54505	Sterimol/B2: 3.61282	Sterimol/B3: 3.67666
Sterimol/B4: 3.91858	Sterimol/L: 14.8491

Surface and Volume Properties
Accessible surface: 434.651	Positive charged surface: 243.806	Negative charged surface: 190.845	Volume: 213.375
Hydrophobic surface: 357.426	Hydrophilic surface: 77.225

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.