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


PUBCHEM-ZINC04530780

 MMsINC code: MMs03129626
Type: Neutral
Formula: C7H12O7
SMILES:   O1C(CC(O)=O)C(O)C(O)C(O)C1O
InChI:   InChI=1/C7H12O7/c8-3(9)1-2-4(10)5(11)6(12)7(13)14-2/h2,4-7,10-13H,1H2,(H,8,9)/t2-,4+,5-,6-,7+/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)=46.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.166 g/mol  logS: 1.16965  SlogP: -2.739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165422  Sterimol/B1: 2.96928  Sterimol/B2: 3.46324  Sterimol/B3: 3.63704
  Sterimol/B4: 4.68084  Sterimol/L: 11.403 
 
 Surface and Volume Properties
  Accessible surface: 366.051  Positive charged surface: 264.632  Negative charged surface: 101.418  Volume: 166.5
  Hydrophobic surface: 110.075  Hydrophilic surface: 255.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03129627
PUBCHEM-ZINC04530780