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


PUBCHEM-ZINC05761143

 MMsINC code: MMs03374379
Type: Neutral
Formula: C8H16O
SMILES:   OC(C(C)C)CCC=C
InChI:   InChI=1/C8H16O/c1-4-5-6-8(9)7(2)3/h4,7-9H,1,5-6H2,2-3H3/t8-/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)=18.7158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -1.32557  SlogP: 1.9695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865224  Sterimol/B1: 2.02609  Sterimol/B2: 2.87748  Sterimol/B3: 3.23913
  Sterimol/B4: 5.19882  Sterimol/L: 11.9421 
 
 Surface and Volume Properties
  Accessible surface: 353.944  Positive charged surface: 240.096  Negative charged surface: 113.848  Volume: 155.625
  Hydrophobic surface: 225.005  Hydrophilic surface: 128.939
 
 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.