MMsINC Database Search


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

MMsINC code: MMs02231114

Type: Neutral
Formula: C₁₂H₁₈O₂

SMILES:

O(C(OCC)Cc1ccccc1)CC

InChI:

InChI=1/C12H18O2/c1-3-13-12(14-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9079 kcal/mol

Physical Properties
Molecular Weight: 194.274 g/mol	logS: -2.24034	SlogP: 2.62817	Reactive groups: 0

Topological Properties
Globularity: 0.110334	Sterimol/B1: 2.11798	Sterimol/B2: 3.12773	Sterimol/B3: 3.67911
Sterimol/B4: 7.05469	Sterimol/L: 13.3242

Surface and Volume Properties
Accessible surface: 449.417	Positive charged surface: 308.034	Negative charged surface: 141.383	Volume: 214.125
Hydrophobic surface: 390.749	Hydrophilic surface: 58.668

Pharmacophoric Properties
Hydrogen bond donors: 0	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.