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PUBCHEM-ZINC00345659

 MMsINC code: MMs02660149
Type: Neutral
Formula: C8H8BrNO2
SMILES:   Brc1c(C)c(ccc1[N+](=O)[O-])C
InChI:   InChI=1/C8H8BrNO2/c1-5-3-4-7(10(11)12)8(9)6(5)2/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.061 g/mol  logS: -3.89989  SlogP: 2.97414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337212  Sterimol/B1: 2.16213  Sterimol/B2: 2.51222  Sterimol/B3: 3.24208
  Sterimol/B4: 5.85141  Sterimol/L: 10.2737 
 
 Surface and Volume Properties
  Accessible surface: 353.297  Positive charged surface: 135.37  Negative charged surface: 217.926  Volume: 171
  Hydrophobic surface: 285.539  Hydrophilic surface: 67.758
 
 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.