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


PUBCHEM-ZINC04589073

 MMsINC code: MMs03138263
Type: Neutral
Formula: C17H17FN2O3
SMILES:   Fc1ccccc1COc1ccc(cc1OC)\C=N\NC(=O)C
InChI:   InChI=1/C17H17FN2O3/c1-12(21)20-19-10-13-7-8-16(17(9-13)22-2)23-11-14-5-3-4-6-15(14)18/h3-10H,11H2,1-2H3,(H,20,21)/b19-10+

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)=96.1861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.332 g/mol  logS: -3.94125  SlogP: 3.1497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00542945  Sterimol/B1: 2.37606  Sterimol/B2: 2.37785  Sterimol/B3: 3.37221
  Sterimol/B4: 7.70869  Sterimol/L: 19.3205 
 
 Surface and Volume Properties
  Accessible surface: 589.968  Positive charged surface: 372.06  Negative charged surface: 217.909  Volume: 300
  Hydrophobic surface: 491.206  Hydrophilic surface: 98.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.