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


NCID-ZINC01766477

 MMsINC code: MMs02369884
Type: Neutral
Formula: C6H12O4
SMILES:   OC(C(O)CC)(C(O)=O)C
InChI:   InChI=1/C6H12O4/c1-3-4(7)6(2,10)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/t4-,6-/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)=41.0707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.158 g/mol  logS: -0.03749  SlogP: -0.4071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235328  Sterimol/B1: 2.62219  Sterimol/B2: 3.36678  Sterimol/B3: 3.56104
  Sterimol/B4: 3.92392  Sterimol/L: 10.4894 
 
 Surface and Volume Properties
  Accessible surface: 323.492  Positive charged surface: 210.019  Negative charged surface: 113.473  Volume: 137.875
  Hydrophobic surface: 133.098  Hydrophilic surface: 190.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02369885
NCID-ZINC01766477