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PUBCHEM-ZINC02381216

 MMsINC code: MMs02886079
Type: Neutral
Formula: C6H6BrNO
SMILES:   Brc1ncccc1OC
InChI:   InChI=1/C6H6BrNO/c1-9-5-3-2-4-8-6(5)7/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.024 g/mol  logS: -1.57877  SlogP: 1.8527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261013  Sterimol/B1: 2.37384  Sterimol/B2: 2.37626  Sterimol/B3: 3.47974
  Sterimol/B4: 5.66088  Sterimol/L: 9.94548 
 
 Surface and Volume Properties
  Accessible surface: 319.651  Positive charged surface: 178.665  Negative charged surface: 140.987  Volume: 139
  Hydrophobic surface: 299.141  Hydrophilic surface: 20.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.