MMsINC Database Search


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MMsINC code: MMs03924400

Type: Neutral
Formula: C₁₂H₁₂O₂

SMILES:

O(CC=C)C(=O)\C=C/c1ccccc1

InChI:

InChI=1/C12H12O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2-9H,1,10H2/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3013 kcal/mol

Physical Properties
Molecular Weight: 188.226 g/mol	logS: -2.76866	SlogP: 2.429	Reactive groups: 0

Topological Properties
Globularity: 0.0711206	Sterimol/B1: 2.37837	Sterimol/B2: 3.41254	Sterimol/B3: 3.76371
Sterimol/B4: 5.15767	Sterimol/L: 13.7753

Surface and Volume Properties
Accessible surface: 424.266	Positive charged surface: 244.719	Negative charged surface: 179.547	Volume: 197.625
Hydrophobic surface: 338.312	Hydrophilic surface: 85.954

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.