MMsINC Database Search


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

MMsINC code: MMs02326223

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

O=C(CC(CC)c1ccccc1)CC

InChI:

InChI=1/C13H18O/c1-3-11(10-13(14)4-2)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5846 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -2.87275	SlogP: 3.5494	Reactive groups: 1

Topological Properties
Globularity: 0.209328	Sterimol/B1: 2.61415	Sterimol/B2: 3.10703	Sterimol/B3: 4.40048
Sterimol/B4: 7.37999	Sterimol/L: 11.6698

Surface and Volume Properties
Accessible surface: 430.986	Positive charged surface: 294.202	Negative charged surface: 136.784	Volume: 215.5
Hydrophobic surface: 372.152	Hydrophilic surface: 58.834

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.