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


PUBCHEM-ZINC05819045

 MMsINC code: MMs03398207
Type: Neutral
Formula: C8H14O2
SMILES:   OC(=O)\C=C\C(CC)CC
InChI:   InChI=1/C8H14O2/c1-3-7(4-2)5-6-8(9)10/h5-7H,3-4H2,1-2H3,(H,9,10)/b6-5+

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)=7.77831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -2.47389  SlogP: 2.0634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132367  Sterimol/B1: 2.52681  Sterimol/B2: 2.6259  Sterimol/B3: 3.40853
  Sterimol/B4: 5.97653  Sterimol/L: 11.3723 
 
 Surface and Volume Properties
  Accessible surface: 356.493  Positive charged surface: 239.324  Negative charged surface: 117.169  Volume: 157
  Hydrophobic surface: 208.666  Hydrophilic surface: 147.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03398208
PUBCHEM-ZINC05819045