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PUBCHEM-ZINC05972809

 MMsINC code: MMs03468337
Type: Neutral
Formula: C14H11F3N2O4
SMILES:   FC(F)(F)C1(OC(=O)Nc2c1cc([N+](=O)[O-])cc2)C#CCCC
InChI:   InChI=1/C14H11F3N2O4/c1-2-3-4-7-13(14(15,16)17)10-8-9(19(21)22)5-6-11(10)18-12(20)23-13/h5-6,8H,2-3H2,1H3,(H,18,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=60.4117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.246 g/mol  logS: -5.9389  SlogP: 4.44941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826579  Sterimol/B1: 2.52249  Sterimol/B2: 4.47565  Sterimol/B3: 5.62508
  Sterimol/B4: 6.18991  Sterimol/L: 14.1976 
 
 Surface and Volume Properties
  Accessible surface: 519.386  Positive charged surface: 229.115  Negative charged surface: 290.271  Volume: 260.875
  Hydrophobic surface: 232.741  Hydrophilic surface: 286.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.