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PUBCHEM-ZINC06735540

 MMsINC code: MMs03849662
Type: Neutral
Formula: C6H6BrNO2
SMILES:   Brc1cc(OC)c[n+]([O-])c1
InChI:   InChI=1/C6H6BrNO2/c1-10-6-2-5(7)3-8(9)4-6/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.023 g/mol  logS: -1.6008  SlogP: 1.0911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217653  Sterimol/B1: 2.3747  Sterimol/B2: 2.3754  Sterimol/B3: 3.73605
  Sterimol/B4: 4.80599  Sterimol/L: 10.8886 
 
 Surface and Volume Properties
  Accessible surface: 336.873  Positive charged surface: 139.221  Negative charged surface: 197.652  Volume: 146.625
  Hydrophobic surface: 283.089  Hydrophilic surface: 53.784
 
 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.