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


PUBCHEM-ZINC02017983

 MMsINC code: MMs02853675
Type: Neutral
Formula: C8H14O2
SMILES:   OC(\C=C\C=O)CCCC
InChI:   InChI=1/C8H14O2/c1-2-3-5-8(10)6-4-7-9/h4,6-8,10H,2-3,5H2,1H3/b6-4+/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)=7.74815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -1.48579  SlogP: 1.2926  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0615484  Sterimol/B1: 2.93263  Sterimol/B2: 3.16122  Sterimol/B3: 3.32927
  Sterimol/B4: 3.33273  Sterimol/L: 13.5209 
 
 Surface and Volume Properties
  Accessible surface: 367.943  Positive charged surface: 254.054  Negative charged surface: 113.889  Volume: 157.5
  Hydrophobic surface: 229.442  Hydrophilic surface: 138.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.