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PUBCHEM-ZINC02170678

 MMsINC code: MMs02879940
Type: Neutral
Formula: C8H5ClF3NO3
SMILES:   ClC(F)C(F)(F)Oc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H5ClF3NO3/c9-7(10)8(11,12)16-6-3-1-5(2-4-6)13(14)15/h1-4,7H/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=69.0576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.579 g/mol  logS: -3.95449  SlogP: 3.9406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269656  Sterimol/B1: 2.62958  Sterimol/B2: 2.64625  Sterimol/B3: 2.82559
  Sterimol/B4: 4.85272  Sterimol/L: 13.6508 
 
 Surface and Volume Properties
  Accessible surface: 398.941  Positive charged surface: 109.881  Negative charged surface: 289.06  Volume: 178.375
  Hydrophobic surface: 160.309  Hydrophilic surface: 238.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.