MMsINC Database Search


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MMsINC code: MMs02091570

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

Oc1c(cc(cc1C)C)C(=O)C

InChI:

InChI=1/C10H12O2/c1-6-4-7(2)10(12)9(5-6)8(3)11/h4-5,12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3034 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -1.96959	SlogP: 2.21164	Reactive groups: 0

Topological Properties
Globularity: 0.0448841	Sterimol/B1: 1.969	Sterimol/B2: 2.3594	Sterimol/B3: 2.49997
Sterimol/B4: 7.41514	Sterimol/L: 10.8682

Surface and Volume Properties
Accessible surface: 366.859	Positive charged surface: 229.884	Negative charged surface: 136.975	Volume: 170.875
Hydrophobic surface: 297.129	Hydrophilic surface: 69.73

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.