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


PUBCHEM-ZINC03646371

 MMsINC code: MMs03032949
Type: Neutral
Formula: C9H16O8
SMILES:   O(C(C(O)C(O)C=O)C(O)CO)C(C(O)=O)C
InChI:   InChI=1/C9H16O8/c1-4(9(15)16)17-8(6(13)3-11)7(14)5(12)2-10/h2,4-8,11-14H,3H2,1H3,(H,15,16)/t4-,5-,6+,7+,8-/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)=84.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.219 g/mol  logS: 0.72138  SlogP: -2.8814  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.212992  Sterimol/B1: 2.14229  Sterimol/B2: 3.35286  Sterimol/B3: 4.72508
  Sterimol/B4: 6.54325  Sterimol/L: 11.7504 
 
 Surface and Volume Properties
  Accessible surface: 426.891  Positive charged surface: 281.969  Negative charged surface: 144.922  Volume: 211.75
  Hydrophobic surface: 148.931  Hydrophilic surface: 277.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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


MMs03032950
PUBCHEM-ZINC03646371