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NCID-ZINC01638405

 MMsINC code: MMs02280916
Type: Neutral
Formula: C13H4F3NO3
SMILES:   Fc1c2c(-c3c(cc(F)cc3)C2=O)c(F)cc1[N+](=O)[O-]
InChI:   InChI=1/C13H4F3NO3/c14-5-1-2-6-7(3-5)13(18)11-10(6)8(15)4-9(12(11)16)17(19)20/h1-4H

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Potential Energy
Epot(MMFF94)=64.4698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.173 g/mol  logS: -5.91374  SlogP: 3.2235  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.38899e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09911  Sterimol/B3: 3.23285
  Sterimol/B4: 5.79896  Sterimol/L: 13.7794 
 
 Surface and Volume Properties
  Accessible surface: 410.433  Positive charged surface: 141.03  Negative charged surface: 257.479  Volume: 207
  Hydrophobic surface: 289.293  Hydrophilic surface: 121.14
 
 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.