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


PUBCHEM-ZINC05922828

 MMsINC code: MMs03444751
Type: Neutral
Formula: C7H14O
SMILES:   OC(CC(C)=C)CC
InChI:   InChI=1/C7H14O/c1-4-7(8)5-6(2)3/h7-8H,2,4-5H2,1,3H3/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)=17.7896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -0.93898  SlogP: 1.7235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130365  Sterimol/B1: 2.26864  Sterimol/B2: 3.32249  Sterimol/B3: 3.59461
  Sterimol/B4: 3.80973  Sterimol/L: 10.5514 
 
 Surface and Volume Properties
  Accessible surface: 324.268  Positive charged surface: 224.002  Negative charged surface: 100.266  Volume: 138.625
  Hydrophobic surface: 236.435  Hydrophilic surface: 87.833
 
 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.