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


PUBCHEM-ZINC05132625

 MMsINC code: MMs03207577
Type: Neutral
Formula: C11H17NO6
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC/C(=C/C)/C#N
InChI:   InChI=1/C11H17NO6/c1-2-6(3-12)5-17-11-10(16)9(15)8(14)7(4-13)18-11/h2,7-11,13-16H,4-5H2,1H3/b6-2+/t7-,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)=67.9239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.258 g/mol  logS: -0.30882  SlogP: -1.72722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703594  Sterimol/B1: 2.27385  Sterimol/B2: 4.09702  Sterimol/B3: 4.29073
  Sterimol/B4: 6.04719  Sterimol/L: 13.5086 
 
 Surface and Volume Properties
  Accessible surface: 487.699  Positive charged surface: 333.132  Negative charged surface: 154.567  Volume: 235.625
  Hydrophobic surface: 226.477  Hydrophilic surface: 261.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.