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PUBCHEM-ZINC03040191

MMsINC code: MMs02984504

Type: Ionized
Formula: C8H8BrNO2
SMILES:   BrCC[n+]1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C8H8BrNO2/c9-3-5-10-4-1-2-7(6-10)8(11)12/h1-2,4,6H,3,5H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=17.7066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.061 g/mol  logS: -1.31974  SlogP: -0.0011  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0781369  Sterimol/B1: 2.53209  Sterimol/B2: 2.77126  Sterimol/B3: 2.81486
  Sterimol/B4: 6.41226  Sterimol/L: 12.4541 
 
 Surface and Volume Properties
  Accessible surface: 374.844  Positive charged surface: 175.02  Negative charged surface: 199.824  Volume: 175.875
  Hydrophobic surface: 163.502  Hydrophilic surface: 211.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 1
  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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MMs02984503
PUBCHEM-ZINC03040191