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


PUBCHEM-ZINC05730802

 MMsINC code: MMs03362858
Type: Neutral
Formula: C19H22N2O4
SMILES:   O(CC(=O)N\N=C(\C)/c1cc(OC)c(OC)cc1)c1ccccc1C
InChI:   InChI=1/C19H22N2O4/c1-13-7-5-6-8-16(13)25-12-19(22)21-20-14(2)15-9-10-17(23-3)18(11-15)24-4/h5-11H,12H2,1-4H3,(H,21,22)/b20-14-

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)=144.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.395 g/mol  logS: -4.18236  SlogP: 2.93142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420595  Sterimol/B1: 3.16755  Sterimol/B2: 3.99896  Sterimol/B3: 4.16122
  Sterimol/B4: 8.15502  Sterimol/L: 18.001 
 
 Surface and Volume Properties
  Accessible surface: 645.048  Positive charged surface: 442.365  Negative charged surface: 202.683  Volume: 335.5
  Hydrophobic surface: 561.631  Hydrophilic surface: 83.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.