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


NCID-ZINC05432832

 MMsINC code: MMs02461572
Type: Neutral
Formula: C14H19NO8
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1/C(/C=CC(O)C1O)=C\C#N
InChI:   InChI=1/C14H19NO8/c15-4-3-6-1-2-7(17)9(18)13(6)23-14-12(21)11(20)10(19)8(5-16)22-14/h1-3,7-14,16-21H,5H2/b6-3+/t7-,8+,9+,10-,11-,12-,13-,14-/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)=104.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.305 g/mol  logS: -0.23759  SlogP: -3.08692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153208  Sterimol/B1: 2.35519  Sterimol/B2: 4.74239  Sterimol/B3: 5.40691
  Sterimol/B4: 6.18726  Sterimol/L: 12.6021 
 
 Surface and Volume Properties
  Accessible surface: 517.582  Positive charged surface: 360.667  Negative charged surface: 156.915  Volume: 286
  Hydrophobic surface: 207.332  Hydrophilic surface: 310.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.