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


PUBCHEM-ZINC02563329

 MMsINC code: MMs02901611
Type: Neutral
Formula: C8H12O
SMILES:   OC(CCC=C)(C#C)C
InChI:   InChI=1/C8H12O/c1-4-6-7-8(3,9)5-2/h2,4,9H,1,6-7H2,3H3/t8-/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)=18.6341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.183 g/mol  logS: -1.84068  SlogP: 1.33681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165285  Sterimol/B1: 2.10033  Sterimol/B2: 2.86921  Sterimol/B3: 3.77478
  Sterimol/B4: 4.97801  Sterimol/L: 11.544 
 
 Surface and Volume Properties
  Accessible surface: 343.547  Positive charged surface: 190.945  Negative charged surface: 152.602  Volume: 148.125
  Hydrophobic surface: 233.779  Hydrophilic surface: 109.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.