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


PUBCHEM-ZINC02014261

 MMsINC code: MMs02850987
Type: Neutral
Formula: C6H12O2
SMILES:   O1CC(OCC1C)C
InChI:   InChI=1/C6H12O2/c1-5-3-8-6(2)4-7-5/h5-6H,3-4H2,1-2H3/t5-,6+

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)=32.1007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.67908  SlogP: 0.8102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116475  Sterimol/B1: 2.75815  Sterimol/B2: 3.00757  Sterimol/B3: 3.14663
  Sterimol/B4: 3.65055  Sterimol/L: 9.77142 
 
 Surface and Volume Properties
  Accessible surface: 302.561  Positive charged surface: 238.528  Negative charged surface: 64.0335  Volume: 124.375
  Hydrophobic surface: 235.676  Hydrophilic surface: 66.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.