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ALFAAESAR-ZINC01995086

 MMsINC code: MMs00022302
Type: Neutral
Formula: C7H5BrFNO2
SMILES:   BrCc1c([N+](=O)[O-])cccc1F
InChI:   InChI=1/C7H5BrFNO2/c8-4-5-6(9)2-1-3-7(5)10(11)12/h1-3H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.024 g/mol  logS: -3.53718  SlogP: 2.8952  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0771534  Sterimol/B1: 2.50641  Sterimol/B2: 3.6664  Sterimol/B3: 4.26242
  Sterimol/B4: 4.64675  Sterimol/L: 9.37305 
 
 Surface and Volume Properties
  Accessible surface: 337.328  Positive charged surface: 110.676  Negative charged surface: 226.652  Volume: 157.875
  Hydrophobic surface: 182.816  Hydrophilic surface: 154.512
 
 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.