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


PUBCHEM-ZINC06468551

 MMsINC code: MMs03750181
Type: Ionized
Formula: C9H13O8-
SMILES:   O1C2C(OC(OC2)(C(=O)[O-])C)C(O)C(O)C1O
InChI:   InChI=1/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/p-1/t3-,4+,5-,6+,7+,9-/m0/s1

Download   format file 
Drug Similarity  |  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)=90.1432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.195 g/mol  logS: -0.22871  SlogP: -3.6931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220674  Sterimol/B1: 2.44205  Sterimol/B2: 2.55735  Sterimol/B3: 4.91759
  Sterimol/B4: 5.30867  Sterimol/L: 10.5594 
 
 Surface and Volume Properties
  Accessible surface: 395.642  Positive charged surface: 249.659  Negative charged surface: 145.983  Volume: 197.75
  Hydrophobic surface: 173.214  Hydrophilic surface: 222.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  Chiral centers: 6
 
 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:  
   
Parent related molecule:


MMs03750180
PUBCHEM-ZINC06468551