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


NCID-ZINC04403778

 MMsINC code: MMs02384888
Type: Neutral
Formula: C8H12O7
SMILES:   O1COC2C(OCOC2CO)C1C(O)=O
InChI:   InChI=1/C8H12O7/c9-1-4-5-6(14-2-12-4)7(8(10)11)15-3-13-5/h4-7,9H,1-3H2,(H,10,11)/t4-,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)=50.4188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.177 g/mol  logS: 0.33692  SlogP: -1.4537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211173  Sterimol/B1: 2.3946  Sterimol/B2: 2.46209  Sterimol/B3: 4.15215
  Sterimol/B4: 6.7715  Sterimol/L: 10.5921 
 
 Surface and Volume Properties
  Accessible surface: 379.146  Positive charged surface: 282.745  Negative charged surface: 96.4005  Volume: 177.125
  Hydrophobic surface: 154.545  Hydrophilic surface: 224.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02384889
NCID-ZINC04403778