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


COMGENEX-ZINC06688089

 MMsINC code: MMs01182846
Type: Ionized
Formula: C19H16FN2O4-
SMILES:   Fc1ccc(cc1)C1=NOC(C1)C(=O)NC(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C19H17FN2O4/c20-14-8-6-13(7-9-14)15-11-17(26-22-15)18(23)21-16(19(24)25)10-12-4-2-1-3-5-12/h1-9,16-17H,10-11H2,(H,21,23)(H,24,25)/p-1/t16-,17+/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)=79.7472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.345 g/mol  logS: -4.50131  SlogP: 0.79607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153815  Sterimol/B1: 2.31911  Sterimol/B2: 3.32705  Sterimol/B3: 4.84896
  Sterimol/B4: 8.17838  Sterimol/L: 15.6499 
 
 Surface and Volume Properties
  Accessible surface: 573.064  Positive charged surface: 282.557  Negative charged surface: 290.507  Volume: 322.5
  Hydrophobic surface: 409.578  Hydrophilic surface: 163.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs01182845
COMGENEX-ZINC06688089