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


NCID-ZINC05203149

 MMsINC code: MMs02448688
Type: Neutral
Formula: C8H14O7
SMILES:   O(C(=O)C)CC(O)C(O)C(O)C(O)C=O
InChI:   InChI=1/C8H14O7/c1-4(10)15-3-6(12)8(14)7(13)5(11)2-9/h2,5-8,11-14H,3H2,1H3/t5-,6-,7-,8-/m1/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)=62.3869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.193 g/mol  logS: 0.77154  SlogP: -2.808  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.076737  Sterimol/B1: 2.94483  Sterimol/B2: 3.20254  Sterimol/B3: 3.56353
  Sterimol/B4: 3.72994  Sterimol/L: 14.7972 
 
 Surface and Volume Properties
  Accessible surface: 421.458  Positive charged surface: 266.045  Negative charged surface: 155.413  Volume: 189.75
  Hydrophobic surface: 176.433  Hydrophilic surface: 245.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.