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


NCID-ZINC04803767

 MMsINC code: MMs02408160
Type: Neutral
Formula: C15H19NO5
SMILES:   O1C(CO)C(O)C(O)C(\N=C/C=C/c2ccccc2)C1O
InChI:   InChI=1/C15H19NO5/c17-9-11-13(18)14(19)12(15(20)21-11)16-8-4-7-10-5-2-1-3-6-10/h1-8,11-15,17-20H,9H2/b7-4+,16-8-/t11-,12+,13+,14-,15-/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)=121.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.319 g/mol  logS: -1.35363  SlogP: -0.4295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783765  Sterimol/B1: 3.12579  Sterimol/B2: 3.72768  Sterimol/B3: 4.87588
  Sterimol/B4: 5.3054  Sterimol/L: 17.0908 
 
 Surface and Volume Properties
  Accessible surface: 532.703  Positive charged surface: 355.521  Negative charged surface: 177.183  Volume: 275.125
  Hydrophobic surface: 339.565  Hydrophilic surface: 193.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.