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ACROSORGANICS-ZINC00167267

 MMsINC code: MMs00006428
Type: Neutral
Formula: C7H5BrF3NO
SMILES:   Brc1cc(OC(F)(F)F)c(N)cc1
InChI:   InChI=1/C7H5BrF3NO/c8-4-1-2-5(12)6(3-4)13-7(9,10)11/h1-3H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.021 g/mol  logS: -3.38548  SlogP: 3.3498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035369  Sterimol/B1: 2.63672  Sterimol/B2: 2.63942  Sterimol/B3: 4.80268
  Sterimol/B4: 5.3634  Sterimol/L: 9.92379 
 
 Surface and Volume Properties
  Accessible surface: 365.895  Positive charged surface: 118.332  Negative charged surface: 247.564  Volume: 162.875
  Hydrophobic surface: 192.976  Hydrophilic surface: 172.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.