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PUBCHEM-ZINC06567560

 MMsINC code: MMs03801545
Type: Neutral
Formula: C14H9F3N2O4
SMILES:   FC(F)(F)C1(OC(=O)Nc2c1cc([N+](=O)[O-])cc2)C#CC1CC1
InChI:   InChI=1/C14H9F3N2O4/c15-14(16,17)13(6-5-8-1-2-8)10-7-9(19(21)22)3-4-11(10)18-12(20)23-13/h3-4,7-8H,1-2H2,(H,18,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=68.6473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.23 g/mol  logS: -5.83686  SlogP: 4.05931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103044  Sterimol/B1: 2.80734  Sterimol/B2: 4.28921  Sterimol/B3: 4.49936
  Sterimol/B4: 7.36777  Sterimol/L: 13.0107 
 
 Surface and Volume Properties
  Accessible surface: 499.767  Positive charged surface: 200.55  Negative charged surface: 299.217  Volume: 253.375
  Hydrophobic surface: 208.232  Hydrophilic surface: 291.535
 
 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.