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


PUBCHEM-ZINC06021133

 MMsINC code: MMs03496367
Type: Neutral
Formula: C9H16O7
SMILES:   O(C(C(O)C(O)C=O)C(O)C)C(C(O)=O)C
InChI:   InChI=1/C9H16O7/c1-4(11)8(7(13)6(12)3-10)16-5(2)9(14)15/h3-8,11-13H,1-2H3,(H,14,15)/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)=66.2455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.22 g/mol  logS: 0.19163  SlogP: -1.8538  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.225621  Sterimol/B1: 2.53548  Sterimol/B2: 3.40444  Sterimol/B3: 3.66275
  Sterimol/B4: 8.01971  Sterimol/L: 10.5231 
 
 Surface and Volume Properties
  Accessible surface: 416.504  Positive charged surface: 258.455  Negative charged surface: 158.049  Volume: 208.125
  Hydrophobic surface: 129.409  Hydrophilic surface: 287.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs03496368
PUBCHEM-ZINC06021133