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


NCID-ZINC01603277

 MMsINC code: MMs02255996
Type: Neutral
Formula: C6H10O6
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)/t3-,4+

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)=22.1865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.14 g/mol  logS: 0.41932  SlogP: -1.3424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771785  Sterimol/B1: 2.77349  Sterimol/B2: 3.35501  Sterimol/B3: 3.51593
  Sterimol/B4: 3.87821  Sterimol/L: 11.361 
 
 Surface and Volume Properties
  Accessible surface: 353.691  Positive charged surface: 213.123  Negative charged surface: 140.568  Volume: 147.5
  Hydrophobic surface: 82.3459  Hydrophilic surface: 271.3451
 
 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


MMs02255997
NCID-ZINC01603277