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


PUBCHEM-ZINC04097532

 MMsINC code: MMs03090476
Type: Neutral
Formula: C11H17NO6
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC(C(C)=C)C#N
InChI:   InChI=1/C11H17NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h6-11,13-16H,1,4H2,2H3/t6-,7-,8-,9+,10-,11-/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)=75.2359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.258 g/mol  logS: 0.01422  SlogP: -1.72882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114443  Sterimol/B1: 2.44119  Sterimol/B2: 4.03547  Sterimol/B3: 5.60811
  Sterimol/B4: 6.27347  Sterimol/L: 12.8081 
 
 Surface and Volume Properties
  Accessible surface: 484.602  Positive charged surface: 313.778  Negative charged surface: 170.823  Volume: 235.625
  Hydrophobic surface: 211.218  Hydrophilic surface: 273.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.