MMsINC Database Search


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

MMsINC code: MMs03522609

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

Oc1c(cc(cc1C)C)C1CCCC1

InChI:

InChI=1/C13H18O/c1-9-7-10(2)13(14)12(8-9)11-5-3-4-6-11/h7-8,11,14H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5793 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -3.77663	SlogP: 3.66664	Reactive groups: 0

Topological Properties
Globularity: 0.114293	Sterimol/B1: 2.01463	Sterimol/B2: 3.45785	Sterimol/B3: 3.62629
Sterimol/B4: 7.26501	Sterimol/L: 11.6212

Surface and Volume Properties
Accessible surface: 426.174	Positive charged surface: 303.283	Negative charged surface: 122.891	Volume: 210.375
Hydrophobic surface: 391.352	Hydrophilic surface: 34.822

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.