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


PUBCHEM-ZINC05426693

 MMsINC code: MMs03267173
Type: Neutral
Formula: C8H14O5
SMILES:   O1C(CO)C(O)C(O)C1OCC=C
InChI:   InChI=1/C8H14O5/c1-2-3-12-8-7(11)6(10)5(4-9)13-8/h2,5-11H,1,3-4H2/t5-,6-,7-,8-/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)=58.4786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.195 g/mol  logS: 0.206  SlogP: -1.372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863247  Sterimol/B1: 2.94366  Sterimol/B2: 3.21568  Sterimol/B3: 4.3494
  Sterimol/B4: 4.96219  Sterimol/L: 12.5419 
 
 Surface and Volume Properties
  Accessible surface: 412.345  Positive charged surface: 295.176  Negative charged surface: 117.169  Volume: 174.25
  Hydrophobic surface: 193.157  Hydrophilic surface: 219.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.