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


PUBCHEM-ZINC03870005

 MMsINC code: MMs03079150
Type: Neutral
Formula: C8H14O8
SMILES:   OC(C(O)C(O)CO)C(O)CC(=O)C(O)=O
InChI:   InChI=1/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/t3-,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)=84.6882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.192 g/mol  logS: 1.21305  SlogP: -3.5339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680401  Sterimol/B1: 3.11854  Sterimol/B2: 3.21703  Sterimol/B3: 3.44718
  Sterimol/B4: 3.71204  Sterimol/L: 15.379 
 
 Surface and Volume Properties
  Accessible surface: 418.862  Positive charged surface: 269.965  Negative charged surface: 148.897  Volume: 195.875
  Hydrophobic surface: 113.688  Hydrophilic surface: 305.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03079151
PUBCHEM-ZINC03870005