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ACROSORGANICS-ZINC01845704

 MMsINC code: MMs00012014
Type: Neutral
Formula: C6H2F3NO2
SMILES:   Fc1c(F)c(F)ccc1[N+](=O)[O-]
InChI:   InChI=1/C6H2F3NO2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.081 g/mol  logS: -3.06005  SlogP: 2.0121  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.35921e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09871  Sterimol/B3: 2.44555
  Sterimol/B4: 5.07045  Sterimol/L: 9.52561 
 
 Surface and Volume Properties
  Accessible surface: 296.171  Positive charged surface: 90.3594  Negative charged surface: 205.812  Volume: 118.875
  Hydrophobic surface: 215.524  Hydrophilic surface: 80.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.