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


PUBCHEM-ZINC05412813

 MMsINC code: MMs03261017
Type: Neutral
Formula: C8H14O5
SMILES:   O1\C(=C\C)\C(O)C(O)C(O)C1CO
InChI:   InChI=1/C8H14O5/c1-2-4-6(10)8(12)7(11)5(3-9)13-4/h2,5-12H,3H2,1H3/b4-2+/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)=80.5726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.195 g/mol  logS: 0.47119  SlogP: -1.636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106565  Sterimol/B1: 2.83544  Sterimol/B2: 3.00209  Sterimol/B3: 3.01055
  Sterimol/B4: 6.08441  Sterimol/L: 10.5637 
 
 Surface and Volume Properties
  Accessible surface: 371.294  Positive charged surface: 275.615  Negative charged surface: 95.679  Volume: 171.5
  Hydrophobic surface: 198.976  Hydrophilic surface: 172.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.