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


NCID-ZINC03869820

 MMsINC code: MMs02381246
Type: Neutral
Formula: C6H12O6
SMILES:   OC(C(O)CC(O)=O)C(O)CO
InChI:   InChI=1/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4+,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)=49.0183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.156 g/mol  logS: 1.34186  SlogP: -2.4639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106012  Sterimol/B1: 2.60211  Sterimol/B2: 2.95734  Sterimol/B3: 3.4656
  Sterimol/B4: 3.80345  Sterimol/L: 12.8307 
 
 Surface and Volume Properties
  Accessible surface: 351.148  Positive charged surface: 239.677  Negative charged surface: 111.471  Volume: 152.625
  Hydrophobic surface: 118.538  Hydrophilic surface: 232.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02381247
NCID-ZINC03869820