MMsINC Database Search


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

MMsINC code: MMs02369619

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

OCCCC(C)(C)c1ccccc1

InChI:

InChI=1/C12H18O/c1-12(2,9-6-10-13)11-7-4-3-5-8-11/h3-5,7-8,13H,6,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6346 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -2.9648	SlogP: 2.7367	Reactive groups: 0

Topological Properties
Globularity: 0.104999	Sterimol/B1: 2.2763	Sterimol/B2: 2.37542	Sterimol/B3: 4.87381
Sterimol/B4: 5.97746	Sterimol/L: 13.2084

Surface and Volume Properties
Accessible surface: 408.163	Positive charged surface: 271.342	Negative charged surface: 136.822	Volume: 203.625
Hydrophobic surface: 321.195	Hydrophilic surface: 86.968

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.