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MDPI-ZINC03850355

 MMsINC code: MMs02182734
Type: Neutral
Formula: C15H10F3NO3
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(cc1)CC(=O)c1ccccc1
InChI:   InChI=1/C15H10F3NO3/c16-15(17,18)12-7-6-11(13(9-12)19(21)22)8-14(20)10-4-2-1-3-5-10/h1-7,9H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.243 g/mol  logS: -5.36594  SlogP: 4.35047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857367  Sterimol/B1: 3.43725  Sterimol/B2: 3.59581  Sterimol/B3: 3.88229
  Sterimol/B4: 4.95088  Sterimol/L: 15.4298 
 
 Surface and Volume Properties
  Accessible surface: 487.198  Positive charged surface: 177.855  Negative charged surface: 309.343  Volume: 250
  Hydrophobic surface: 299.286  Hydrophilic surface: 187.912
 
 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.