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


ENAMINE-ZINC03445484

 MMsINC code: MMs01447082
Type: Neutral
Formula: C16H14ClF3N2O4
SMILES:   Clc1cc([N+](=O)[O-])ccc1OCC(=O)c1cc(n(CC(F)(F)F)c1C)C
InChI:   InChI=1/C16H14ClF3N2O4/c1-9-5-12(10(2)21(9)8-16(18,19)20)14(23)7-26-15-4-3-11(22(24)25)6-13(15)17/h3-6H,7-8H2,1-2H3

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)=92.7748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.745 g/mol  logS: -5.10603  SlogP: 5.17684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202736  Sterimol/B1: 2.21391  Sterimol/B2: 2.53756  Sterimol/B3: 3.50278
  Sterimol/B4: 7.94123  Sterimol/L: 18.6712 
 
 Surface and Volume Properties
  Accessible surface: 587.362  Positive charged surface: 232.49  Negative charged surface: 354.873  Volume: 310
  Hydrophobic surface: 378.12  Hydrophilic surface: 209.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.