MMsINC Database Search


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MMsINC code: MMs00052779

Type: Neutral
Formula: C₁₃H₁₂O₂

SMILES:

o1c(ccc1C)-c1ccccc1C(=O)C

InChI:

InChI=1/C13H12O2/c1-9-7-8-13(15-9)12-6-4-3-5-11(12)10(2)14/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3965 kcal/mol

Physical Properties
Molecular Weight: 200.237 g/mol	logS: -4.00437	SlogP: 3.45762	Reactive groups: 0

Topological Properties
Globularity: 0.0644575	Sterimol/B1: 2.3512	Sterimol/B2: 3.78695	Sterimol/B3: 4.54072
Sterimol/B4: 5.28627	Sterimol/L: 12.2985

Surface and Volume Properties
Accessible surface: 415.51	Positive charged surface: 241.591	Negative charged surface: 173.919	Volume: 204
Hydrophobic surface: 387.462	Hydrophilic surface: 28.048

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.