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


ENAMINE-ZINC03454795

 MMsINC code: MMs01453310
Type: Neutral
Formula: C20H17FN2O4
SMILES:   Fc1ccc(-n2nc(-c3cc(OC)ccc3)c(c2)C(OCC(=O)C)=O)cc1
InChI:   InChI=1/C20H17FN2O4/c1-13(24)12-27-20(25)18-11-23(16-8-6-15(21)7-9-16)22-19(18)14-4-3-5-17(10-14)26-2/h3-11H,12H2,1-2H3

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)=96.2023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.364 g/mol  logS: -4.99977  SlogP: 3.4328  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0280698  Sterimol/B1: 1.969  Sterimol/B2: 2.52352  Sterimol/B3: 3.43222
  Sterimol/B4: 13.804  Sterimol/L: 15.7317 
 
 Surface and Volume Properties
  Accessible surface: 637.541  Positive charged surface: 368.23  Negative charged surface: 269.311  Volume: 335.25
  Hydrophobic surface: 533.762  Hydrophilic surface: 103.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.