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


PUBCHEM-ZINC06030635

 MMsINC code: MMs03503140
Type: Neutral
Formula: C8H14O
SMILES:   O=C1CC(CC1(C)C)C
InChI:   InChI=1/C8H14O/c1-6-4-7(9)8(2,3)5-6/h6H,4-5H2,1-3H3/t6-/m1/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)=22.4309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.15687  SlogP: 2.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316201  Sterimol/B1: 2.84193  Sterimol/B2: 3.4844  Sterimol/B3: 3.73338
  Sterimol/B4: 4.64299  Sterimol/L: 9.25895 
 
 Surface and Volume Properties
  Accessible surface: 323.079  Positive charged surface: 220.779  Negative charged surface: 102.301  Volume: 144.875
  Hydrophobic surface: 227.405  Hydrophilic surface: 95.674
 
 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.