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


PUBCHEM-ZINC06037546

 MMsINC code: MMs03507597
Type: Neutral
Formula: C6H12O
SMILES:   O1CC(CCC1)C
InChI:   InChI=1/C6H12O/c1-6-3-2-4-7-5-6/h6H,2-5H2,1H3/t6-/m0/s1

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)=9.54011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.161 g/mol  logS: -0.6891  SlogP: 1.4329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195574  Sterimol/B1: 2.71721  Sterimol/B2: 3.07705  Sterimol/B3: 3.34679
  Sterimol/B4: 3.80999  Sterimol/L: 8.82146 
 
 Surface and Volume Properties
  Accessible surface: 280.828  Positive charged surface: 231.661  Negative charged surface: 49.1676  Volume: 116.375
  Hydrophobic surface: 246.474  Hydrophilic surface: 34.354
 
 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.