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


NCID-ZINC04831233

 MMsINC code: MMs02410921
Type: Neutral
Formula: C6H12O4
SMILES:   OC(C(O)CC=O)C(O)C
InChI:   InChI=1/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6+/m1/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)=30.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.158 g/mol  logS: 0.7754  SlogP: -1.322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162882  Sterimol/B1: 2.61994  Sterimol/B2: 3.24972  Sterimol/B3: 3.66105
  Sterimol/B4: 3.71355  Sterimol/L: 11.068 
 
 Surface and Volume Properties
  Accessible surface: 333.248  Positive charged surface: 228.863  Negative charged surface: 104.386  Volume: 139.375
  Hydrophobic surface: 138.82  Hydrophilic surface: 194.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.