MMsINC Database Search


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MMsINC code: MMs00008301

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

Oc1cc(C)c(cc1C(=O)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7151 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.28304	SlogP: 2.21164	Reactive groups: 0

Topological Properties
Globularity: 0.0380034	Sterimol/B1: 2.24133	Sterimol/B2: 2.43627	Sterimol/B3: 2.60284
Sterimol/B4: 6.57054	Sterimol/L: 10.8598

Surface and Volume Properties
Accessible surface: 362.438	Positive charged surface: 219.626	Negative charged surface: 142.812	Volume: 169.875
Hydrophobic surface: 285.069	Hydrophilic surface: 77.369

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.