MMsINC Database Search


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MMsINC code: MMs01731012

Type: Neutral
Formula: C₁₂H₁₂O₂

SMILES:

O1C(CC(=CC1=O)C)c1ccccc1

InChI:

InChI=1/C12H12O2/c1-9-7-11(14-12(13)8-9)10-5-3-2-4-6-10/h2-6,8,11H,7H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0138 kcal/mol

Physical Properties
Molecular Weight: 188.226 g/mol	logS: -2.63359	SlogP: 2.7164	Reactive groups: 0

Topological Properties
Globularity: 0.121097	Sterimol/B1: 2.39593	Sterimol/B2: 2.69162	Sterimol/B3: 3.89331
Sterimol/B4: 5.92236	Sterimol/L: 12.4881

Surface and Volume Properties
Accessible surface: 398.012	Positive charged surface: 221.819	Negative charged surface: 176.193	Volume: 189.625
Hydrophobic surface: 331.807	Hydrophilic surface: 66.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.