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


ENAMINE-ZINC03488090

 MMsINC code: MMs01469526
Type: Neutral
Formula: C22H19FN2O5
SMILES:   Fc1ccccc1NC(=O)C(OC(=O)c1cc(NC(=O)c2occc2)c(cc1)C)C
InChI:   InChI=1/C22H19FN2O5/c1-13-9-10-15(12-18(13)25-21(27)19-8-5-11-29-19)22(28)30-14(2)20(26)24-17-7-4-3-6-16(17)23/h3-12,14H,1-2H3,(H,24,26)(H,25,27)/t14-/m0/s1

Download   format file 
Drug Similarity  |  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)=111.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.401 g/mol  logS: -6.26726  SlogP: 4.16342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457254  Sterimol/B1: 2.42327  Sterimol/B2: 4.13901  Sterimol/B3: 4.38434
  Sterimol/B4: 8.17643  Sterimol/L: 21.7659 
 
 Surface and Volume Properties
  Accessible surface: 697.73  Positive charged surface: 369.548  Negative charged surface: 328.182  Volume: 371.75
  Hydrophobic surface: 568.437  Hydrophilic surface: 129.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.