MMsINC Database Search


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

MMsINC code: MMs02246380

Type: Neutral
Formula: C₁₂H₁₈O₂

SMILES:

O(CCO)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C12H18O2/c1-3-10(2)11-4-6-12(7-5-11)14-9-8-13/h4-7,10,13H,3,8-9H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8564 kcal/mol

Physical Properties
Molecular Weight: 194.274 g/mol	logS: -3.2523	SlogP: 2.5712	Reactive groups: 0

Topological Properties
Globularity: 0.0737517	Sterimol/B1: 2.36786	Sterimol/B2: 2.8332	Sterimol/B3: 4.50171
Sterimol/B4: 4.87747	Sterimol/L: 14.4326

Surface and Volume Properties
Accessible surface: 438.454	Positive charged surface: 316.735	Negative charged surface: 121.719	Volume: 211.75
Hydrophobic surface: 340.733	Hydrophilic surface: 97.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.