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


PUBCHEM-ZINC05132627

 MMsINC code: MMs03207580
Type: Neutral
Formula: C10H16O6
SMILES:   OC(C(C\C(=C\C)\C(O)=O)C)(C(O)=O)CO
InChI:   InChI=1/C10H16O6/c1-3-7(8(12)13)4-6(2)10(16,5-11)9(14)15/h3,6,11,16H,4-5H2,1-2H3,(H,12,13)(H,14,15)/b7-3-/t6-,10+/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)=59.0977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.232 g/mol  logS: -0.29882  SlogP: -0.1485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136274  Sterimol/B1: 3.06166  Sterimol/B2: 3.29932  Sterimol/B3: 3.60588
  Sterimol/B4: 5.32684  Sterimol/L: 12.0881 
 
 Surface and Volume Properties
  Accessible surface: 416.793  Positive charged surface: 275.412  Negative charged surface: 141.381  Volume: 209.125
  Hydrophobic surface: 174.214  Hydrophilic surface: 242.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03207581
PUBCHEM-ZINC05132627