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NCID-ZINC01532140

 MMsINC code: MMs02218858
Type: Neutral
Formula: C13H7F3N2O5
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(Oc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C13H7F3N2O5/c14-13(15,16)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)17(19)20/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.202 g/mol  logS: -5.8046  SlogP: 4.6256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749982  Sterimol/B1: 2.34821  Sterimol/B2: 4.04493  Sterimol/B3: 4.45965
  Sterimol/B4: 5.76894  Sterimol/L: 14.4603 
 
 Surface and Volume Properties
  Accessible surface: 489.692  Positive charged surface: 141.784  Negative charged surface: 347.909  Volume: 241.625
  Hydrophobic surface: 226.085  Hydrophilic surface: 263.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.