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


PUBCHEM-ZINC04530726

 MMsINC code: MMs03129578
Type: Neutral
Formula: C7H10O6
SMILES:   O1C2C(OC(=O)C2O)C(O)C1OC
InChI:   InChI=1/C7H10O6/c1-11-7-3(9)5-4(13-7)2(8)6(10)12-5/h2-5,7-9H,1H3/t2-,3+,4-,5+,7-/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)=80.2545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.151 g/mol  logS: -0.05732  SlogP: -1.9951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100508  Sterimol/B1: 2.39533  Sterimol/B2: 2.50387  Sterimol/B3: 3.24617
  Sterimol/B4: 5.19329  Sterimol/L: 11.4304 
 
 Surface and Volume Properties
  Accessible surface: 357.638  Positive charged surface: 255.09  Negative charged surface: 102.548  Volume: 153.625
  Hydrophobic surface: 167.508  Hydrophilic surface: 190.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.