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


ENAMINE-ZINC03445556

 MMsINC code: MMs01447131
Type: Neutral
Formula: C15H12ClFN2O4
SMILES:   Clc1cc(NC(=O)COc2cc(F)ccc2[N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C15H12ClFN2O4/c1-9-2-3-10(16)6-12(9)18-15(20)8-23-14-7-11(17)4-5-13(14)19(21)22/h2-7H,8H2,1H3,(H,18,20)

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)=100.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.722 g/mol  logS: -5.41166  SlogP: 3.71322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158031  Sterimol/B1: 2.1882  Sterimol/B2: 2.25241  Sterimol/B3: 3.36806
  Sterimol/B4: 7.88693  Sterimol/L: 16.1221 
 
 Surface and Volume Properties
  Accessible surface: 547.617  Positive charged surface: 241.242  Negative charged surface: 306.376  Volume: 280.625
  Hydrophobic surface: 439.308  Hydrophilic surface: 108.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.