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


COMGENEX-ZINC06687841

 MMsINC code: MMs01182362
Type: Neutral
Formula: C19H17FN2O4
SMILES:   Fc1cc(ccc1)C1=NOC(C1)C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C19H17FN2O4/c20-14-8-4-7-13(10-14)15-11-17(26-22-15)18(23)21-16(19(24)25)9-12-5-2-1-3-6-12/h1-8,10,16-17H,9,11H2,(H,21,23)(H,24,25)/t16-,17-/m1/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)=84.2993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.353 g/mol  logS: -4.24086  SlogP: 2.13077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769431  Sterimol/B1: 2.48148  Sterimol/B2: 4.01045  Sterimol/B3: 4.3218
  Sterimol/B4: 8.87125  Sterimol/L: 17.4299 
 
 Surface and Volume Properties
  Accessible surface: 604.573  Positive charged surface: 309.979  Negative charged surface: 294.594  Volume: 321.375
  Hydrophobic surface: 442.712  Hydrophilic surface: 161.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01182363
COMGENEX-ZINC06687841