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ENAMINE-ZINC03443396

 MMsINC code: MMs01445668
Type: Neutral
Formula: C15H9ClF4N2O4
SMILES:   Clc1cc(C(F)(F)F)c(NC(=O)COc2cc(F)ccc2[N+](=O)[O-])cc1
InChI:   InChI=1/C15H9ClF4N2O4/c16-8-1-3-11(10(5-8)15(18,19)20)21-14(23)7-26-13-6-9(17)2-4-12(13)22(24)25/h1-6H,7H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.692 g/mol  logS: -6.30774  SlogP: 4.7351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204177  Sterimol/B1: 2.71953  Sterimol/B2: 3.06441  Sterimol/B3: 3.68556
  Sterimol/B4: 5.7657  Sterimol/L: 17.2928 
 
 Surface and Volume Properties
  Accessible surface: 560.181  Positive charged surface: 188.173  Negative charged surface: 372.009  Volume: 288.75
  Hydrophobic surface: 359.289  Hydrophilic surface: 200.892
 
 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
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Ions/Tautomers related molecules: no related molecules available.