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


PUBCHEM-ZINC05158311

 MMsINC code: MMs03214583
Type: Neutral
Formula: C7H12O
SMILES:   OC(CC(C)=C)C=C
InChI:   InChI=1/C7H12O/c1-4-7(8)5-6(2)3/h4,7-8H,1-2,5H2,3H3/t7-/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)=20.5196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.172 g/mol  logS: -0.90623  SlogP: 1.4995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115217  Sterimol/B1: 2.7094  Sterimol/B2: 2.70981  Sterimol/B3: 3.02228
  Sterimol/B4: 4.6837  Sterimol/L: 10.5272 
 
 Surface and Volume Properties
  Accessible surface: 318.949  Positive charged surface: 191.107  Negative charged surface: 127.842  Volume: 135.125
  Hydrophobic surface: 197.908  Hydrophilic surface: 121.041
 
 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.