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


PUBCHEM-ZINC02003063

 MMsINC code: MMs02844723
Type: Neutral
Formula: C6H12O
SMILES:   OC(CCC=C)C
InChI:   InChI=1/C6H12O/c1-3-4-5-6(2)7/h3,6-7H,1,4-5H2,2H3/t6-/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)=8.78257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.161 g/mol  logS: -0.92203  SlogP: 1.3334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115329  Sterimol/B1: 2.31921  Sterimol/B2: 2.62989  Sterimol/B3: 3.13494
  Sterimol/B4: 3.88832  Sterimol/L: 10.7209 
 
 Surface and Volume Properties
  Accessible surface: 308.413  Positive charged surface: 212.828  Negative charged surface: 95.5849  Volume: 121.75
  Hydrophobic surface: 192.288  Hydrophilic surface: 116.125
 
 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.