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ACROSORGANICS-ZINC01598621

 MMsINC code: MMs00009758
Type: Neutral
Formula: C7H6BrNO3
SMILES:   Brc1ccc([N+](=O)[O-])cc1OC
InChI:   InChI=1/C7H6BrNO3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.033 g/mol  logS: -3.31588  SlogP: 2.3659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200931  Sterimol/B1: 2.37396  Sterimol/B2: 2.37516  Sterimol/B3: 4.23009
  Sterimol/B4: 6.20957  Sterimol/L: 10.3629 
 
 Surface and Volume Properties
  Accessible surface: 363.299  Positive charged surface: 150.119  Negative charged surface: 213.18  Volume: 162.75
  Hydrophobic surface: 277.682  Hydrophilic surface: 85.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.