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ENAMINE-ZINC01845852

 MMsINC code: MMs01245041
Type: Neutral
Formula: C8H4F3NO3
SMILES:   FC(F)(F)C(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C8H4F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.118 g/mol  logS: -3.56301  SlogP: 2.7597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03789  Sterimol/B1: 2.43348  Sterimol/B2: 2.51954  Sterimol/B3: 2.55313
  Sterimol/B4: 6.53218  Sterimol/L: 10.6388 
 
 Surface and Volume Properties
  Accessible surface: 353.391  Positive charged surface: 90.0331  Negative charged surface: 263.358  Volume: 155.5
  Hydrophobic surface: 135.594  Hydrophilic surface: 217.797
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.