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


PUBCHEM-ZINC06361594

 MMsINC code: MMs03687088
Type: Neutral
Formula: C11H17NO7
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC(C(CO)=C)C#N
InChI:   InChI=1/C11H17NO7/c1-5(3-13)6(2-12)18-11-10(17)9(16)8(15)7(4-14)19-11/h6-11,13-17H,1,3-4H2/t6-,7-,8+,9+,10+,11-/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)=83.7519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.257 g/mol  logS: 0.22412  SlogP: -2.75642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150944  Sterimol/B1: 3.10496  Sterimol/B2: 3.84382  Sterimol/B3: 5.41252
  Sterimol/B4: 6.43003  Sterimol/L: 12.4878 
 
 Surface and Volume Properties
  Accessible surface: 489.459  Positive charged surface: 338.418  Negative charged surface: 151.041  Volume: 243.625
  Hydrophobic surface: 172.142  Hydrophilic surface: 317.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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.