MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02245666

Type: Neutral
Formula: C₁₀H₁₄O₂

SMILES:

Oc1cc(ccc1C)C(O)(C)C

InChI:

InChI=1/C10H14O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4-6,11-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1073 kcal/mol

Physical Properties
Molecular Weight: 166.22 g/mol	logS: -1.60884	SlogP: 2.23952	Reactive groups: 0

Topological Properties
Globularity: 0.109025	Sterimol/B1: 3.19548	Sterimol/B2: 3.4006	Sterimol/B3: 3.45894
Sterimol/B4: 4.32151	Sterimol/L: 10.8946

Surface and Volume Properties
Accessible surface: 374.418	Positive charged surface: 240.237	Negative charged surface: 134.181	Volume: 176
Hydrophobic surface: 255.121	Hydrophilic surface: 119.297

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.