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NCID-ZINC01728727

 MMsINC code: MMs02352000
Type: Neutral
Formula: C13H11F7N2O4
SMILES:   FC(F)(C(Nc1ccc(cc1)C(O)=O)C([N+](=O)[O-])C)C(F)(F)C(F)(F)F
InChI:   InChI=1/C13H11F7N2O4/c1-6(22(25)26)9(11(14,15)12(16,17)13(18,19)20)21-8-4-2-7(3-5-8)10(23)24/h2-6,9,21H,1H3,(H,23,24)/t6-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.227 g/mol  logS: -4.72833  SlogP: 4.9231  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15463  Sterimol/B1: 2.56764  Sterimol/B2: 2.93988  Sterimol/B3: 4.5813
  Sterimol/B4: 7.86975  Sterimol/L: 14.0735 
 
 Surface and Volume Properties
  Accessible surface: 506.748  Positive charged surface: 174.628  Negative charged surface: 332.121  Volume: 268.625
  Hydrophobic surface: 159.459  Hydrophilic surface: 347.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02352001
NCID-ZINC01728727