MMsINC Database Search


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MMsINC code: MMs02498885

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

o1cccc1\C=C/C(=O)c1ccc(cc1)C

InChI:

InChI=1/C14H12O2/c1-11-4-6-12(7-5-11)14(15)9-8-13-3-2-10-16-13/h2-10H,1H3/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4014 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -4.189	SlogP: 3.48412	Reactive groups: 1

Topological Properties
Globularity: 0.0199133	Sterimol/B1: 2.6596	Sterimol/B2: 2.79531	Sterimol/B3: 3.56836
Sterimol/B4: 4.5002	Sterimol/L: 14.4896

Surface and Volume Properties
Accessible surface: 433.449	Positive charged surface: 231.486	Negative charged surface: 201.962	Volume: 215.875
Hydrophobic surface: 411.838	Hydrophilic surface: 21.611

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.