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ACROSORGANICS-ZINC01081134

 MMsINC code: MMs00008486
Type: Neutral
Formula: C8H4F3NO4
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)

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Potential Energy
Epot(MMFF94)=61.4205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.117 g/mol  logS: -3.20106  SlogP: 2.6233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034949  Sterimol/B1: 2.55187  Sterimol/B2: 2.55449  Sterimol/B3: 2.7216
  Sterimol/B4: 6.25054  Sterimol/L: 10.6602 
 
 Surface and Volume Properties
  Accessible surface: 364.928  Positive charged surface: 109.879  Negative charged surface: 255.049  Volume: 161.5
  Hydrophobic surface: 103.995  Hydrophilic surface: 260.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00008487
ACROSORGANICS-ZINC01081134