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


CHEMBRIDGE-ZINC01155274

 MMsINC code: MMs00673838
Type: Neutral
Formula: C15H10ClF3N2O4
SMILES:   Clc1ccccc1NC(=O)COc1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C15H10ClF3N2O4/c16-10-3-1-2-4-11(10)20-14(22)8-25-13-6-5-9(15(17,18)19)7-12(13)21(23)24/h1-7H,8H2,(H,20,22)

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)=118.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.702 g/mol  logS: -6.01276  SlogP: 4.596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01267  Sterimol/B1: 2.20577  Sterimol/B2: 3.38329  Sterimol/B3: 3.99366
  Sterimol/B4: 6.2689  Sterimol/L: 17.3741 
 
 Surface and Volume Properties
  Accessible surface: 559.796  Positive charged surface: 200.545  Negative charged surface: 359.251  Volume: 283.5
  Hydrophobic surface: 345.053  Hydrophilic surface: 214.743
 
 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.