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ACROSORGANICS-ZINC00056813

 MMsINC code: MMs00003322
Type: Neutral
Formula: C7H3BrF3NO2
SMILES:   Brc1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C7H3BrF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.004 g/mol  logS: -4.32205  SlogP: 3.6876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344069  Sterimol/B1: 2.63695  Sterimol/B2: 2.63918  Sterimol/B3: 3.07084
  Sterimol/B4: 5.63488  Sterimol/L: 10.3046 
 
 Surface and Volume Properties
  Accessible surface: 354.386  Positive charged surface: 65.3584  Negative charged surface: 289.028  Volume: 160.875
  Hydrophobic surface: 181.452  Hydrophilic surface: 172.934
 
 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.