logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05458166

 MMsINC code: MMs03275669
Type: Neutral
Formula: C6H12O
SMILES:   O1CCC(CC1)C
InChI:   InChI=1/C6H12O/c1-6-2-4-7-5-3-6/h6H,2-5H2,1H3

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=9.51843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.161 g/mol  logS: -1.00255  SlogP: 1.4329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223065  Sterimol/B1: 2.84331  Sterimol/B2: 2.88473  Sterimol/B3: 3.62369
  Sterimol/B4: 3.62445  Sterimol/L: 7.94531 
 
 Surface and Volume Properties
  Accessible surface: 281.242  Positive charged surface: 234.635  Negative charged surface: 46.6067  Volume: 115.875
  Hydrophobic surface: 246.153  Hydrophilic surface: 35.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.