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


NCID-ZINC01712438

 MMsINC code: MMs02339140
Type: Neutral
Formula: C9H12O8
SMILES:   OC(=O)C(CCC(O)=O)(CCC(O)=O)C(O)=O
InChI:   InChI=1/C9H12O8/c10-5(11)1-3-9(7(14)15,8(16)17)4-2-6(12)13/h1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)

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)=3.27444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.187 g/mol  logS: 0.62768  SlogP: -0.1284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163881  Sterimol/B1: 3.81904  Sterimol/B2: 3.81964  Sterimol/B3: 4.51542
  Sterimol/B4: 4.51597  Sterimol/L: 14.0289 
 
 Surface and Volume Properties
  Accessible surface: 422.035  Positive charged surface: 242.561  Negative charged surface: 179.474  Volume: 197.75
  Hydrophobic surface: 91.8112  Hydrophilic surface: 330.2238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02339141
NCID-ZINC01712438