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ACROSORGANICS-ZINC01081134

 MMsINC code: MMs00008487
Type: Ionized
Formula: C8H3F3NO4-
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(cc1)C(=O)[O-]
InChI:   InChI=1/C8H4F3NO4/c9-8(10,11)4-1-2-5(7(13)14)6(3-4)12(15)16/h1-3H,(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=45.0492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.109 g/mol  logS: -3.46151  SlogP: 1.2886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532351  Sterimol/B1: 2.63888  Sterimol/B2: 2.76489  Sterimol/B3: 3.01206
  Sterimol/B4: 5.86193  Sterimol/L: 10.5535 
 
 Surface and Volume Properties
  Accessible surface: 359.15  Positive charged surface: 71.0722  Negative charged surface: 288.078  Volume: 160.625
  Hydrophobic surface: 103.848  Hydrophilic surface: 255.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00008486
ACROSORGANICS-ZINC01081134