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


NCID-ZINC05063658

 MMsINC code: MMs02435280
Type: Neutral
Formula: C7H10O6
SMILES:   O1CC(O)C2OC(=O)C(O)C12OC
InChI:   InChI=1/C7H10O6/c1-11-7-4(9)6(10)13-5(7)3(8)2-12-7/h3-5,8-9H,2H2,1H3/t3-,4+,5+,7-/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)=91.5662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.151 g/mol  logS: -0.23255  SlogP: -1.9935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183268  Sterimol/B1: 2.14231  Sterimol/B2: 2.42565  Sterimol/B3: 3.53724
  Sterimol/B4: 6.58378  Sterimol/L: 10.0247 
 
 Surface and Volume Properties
  Accessible surface: 343.376  Positive charged surface: 254.409  Negative charged surface: 88.9667  Volume: 151.25
  Hydrophobic surface: 168.979  Hydrophilic surface: 174.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.