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AURORAFEINCHEMIE-ZINC00330883

 MMsINC code: MMs00446453
Type: Neutral
Formula: C6H6BrNO
SMILES:   Brc1cc(OC)cnc1
InChI:   InChI=1/C6H6BrNO/c1-9-6-2-5(7)3-8-4-6/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.024 g/mol  logS: -1.26751  SlogP: 1.8527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221288  Sterimol/B1: 2.37419  Sterimol/B2: 2.37591  Sterimol/B3: 3.47798
  Sterimol/B4: 3.69235  Sterimol/L: 10.9386 
 
 Surface and Volume Properties
  Accessible surface: 322.387  Positive charged surface: 186.684  Negative charged surface: 135.703  Volume: 139.375
  Hydrophobic surface: 295.324  Hydrophilic surface: 27.063
 
 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.