MMsINC Database Search


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

MMsINC code: MMs02441167

Type: Neutral
Formula: C₁₁H₂₀O₂

SMILES:

O(CC1C2CC(CC2)C1COC)C

InChI:

InChI=1/C11H20O2/c1-12-6-10-8-3-4-9(5-8)11(10)7-13-2/h8-11H,3-7H2,1-2H3/t8-,9+,10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4733 kcal/mol

Physical Properties
Molecular Weight: 184.279 g/mol	logS: -2.02448	SlogP: 1.9415	Reactive groups: 0

Topological Properties
Globularity: 0.257501	Sterimol/B1: 2.49584	Sterimol/B2: 3.41527	Sterimol/B3: 3.65776
Sterimol/B4: 7.63941	Sterimol/L: 10.289

Surface and Volume Properties
Accessible surface: 398.91	Positive charged surface: 351.265	Negative charged surface: 47.6454	Volume: 200.875
Hydrophobic surface: 386.72	Hydrophilic surface: 12.19

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.