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ALFAAESAR-ZINC05224804

 MMsINC code: MMs00025368
Type: Neutral
Formula: C8H8BrNO2
SMILES:   Brc1cc([N+](=O)[O-])c(cc1)CC
InChI:   InChI=1/C8H8BrNO2/c1-2-6-3-4-7(9)5-8(6)10(11)12/h3-5H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.061 g/mol  logS: -3.94119  SlogP: 2.91967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960956  Sterimol/B1: 2.20389  Sterimol/B2: 3.51514  Sterimol/B3: 3.5454
  Sterimol/B4: 5.40546  Sterimol/L: 11.5084 
 
 Surface and Volume Properties
  Accessible surface: 364.057  Positive charged surface: 132.696  Negative charged surface: 231.36  Volume: 170.875
  Hydrophobic surface: 281.082  Hydrophilic surface: 82.975
 
 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.