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


PUBCHEM-ZINC03647858

 MMsINC code: MMs03033319
Type: Neutral
Formula: C7H14O5
SMILES:   OC(C(O)C(O)C)(C(O)C=O)C
InChI:   InChI=1/C7H14O5/c1-4(9)6(11)7(2,12)5(10)3-8/h3-6,9-12H,1-2H3/t4-,5+,6+,7+/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)=70.0527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.184 g/mol  logS: 0.53265  SlogP: -1.9611  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.218419  Sterimol/B1: 3.10181  Sterimol/B2: 3.16138  Sterimol/B3: 3.58968
  Sterimol/B4: 3.66037  Sterimol/L: 11.1835 
 
 Surface and Volume Properties
  Accessible surface: 341.762  Positive charged surface: 216.908  Negative charged surface: 124.854  Volume: 163.375
  Hydrophobic surface: 134.823  Hydrophilic surface: 206.939
 
 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.