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NCID-ZINC01689070

 MMsINC code: MMs02321644
Type: Neutral
Formula: C15H12F3NO4
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(Oc2cc(OCC)ccc2)cc1
InChI:   InChI=1/C15H12F3NO4/c1-2-22-11-4-3-5-12(9-11)23-14-7-6-10(15(16,17)18)8-13(14)19(20)21/h3-9H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.258 g/mol  logS: -5.39196  SlogP: 5.1161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911917  Sterimol/B1: 2.77928  Sterimol/B2: 2.91333  Sterimol/B3: 4.62592
  Sterimol/B4: 6.66982  Sterimol/L: 15.047 
 
 Surface and Volume Properties
  Accessible surface: 535.916  Positive charged surface: 235.235  Negative charged surface: 300.681  Volume: 266.375
  Hydrophobic surface: 324.772  Hydrophilic surface: 211.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.