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


PUBCHEM-ZINC03650313

 MMsINC code: MMs03033799
Type: Neutral
Formula: C6H12O7
SMILES:   OC(C(O)C(O)CO)C(O)C(O)=O
InChI:   InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5+/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)=76.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.155 g/mol  logS: 1.42632  SlogP: -3.4931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126189  Sterimol/B1: 2.87  Sterimol/B2: 3.01635  Sterimol/B3: 3.44698
  Sterimol/B4: 3.68676  Sterimol/L: 12.1202 
 
 Surface and Volume Properties
  Accessible surface: 355.552  Positive charged surface: 234.298  Negative charged surface: 121.254  Volume: 157.75
  Hydrophobic surface: 101.108  Hydrophilic surface: 254.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03033800
PUBCHEM-ZINC03650313