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


NCID-ZINC01603276

 MMsINC code: MMs02255995
Type: Ionized
Formula: C6H8O6-2
SMILES:   OC(CCC(O)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C6H10O6/c7-3(5(9)10)1-2-4(8)6(11)12/h3-4,7-8H,1-2H2,(H,9,10)(H,11,12)/p-2/t3-,4-/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)=47.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.124 g/mol  logS: -0.10158  SlogP: -4.0118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130687  Sterimol/B1: 2.66742  Sterimol/B2: 2.86456  Sterimol/B3: 2.90705
  Sterimol/B4: 3.53081  Sterimol/L: 11.5752 
 
 Surface and Volume Properties
  Accessible surface: 334.992  Positive charged surface: 161.123  Negative charged surface: 173.869  Volume: 141.125
  Hydrophobic surface: 94.5321  Hydrophilic surface: 240.4599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  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:  
   
Parent related molecule:


MMs02255994
NCID-ZINC01603276