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PUBCHEM-ZINC03040191

 MMsINC code: MMs02984503
Type: Neutral
Formula: C8H9BrNO2+
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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.069 g/mol  logS: -1.05929  SlogP: 1.3336  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.063613  Sterimol/B1: 2.54807  Sterimol/B2: 2.75322  Sterimol/B3: 2.76891
  Sterimol/B4: 6.10311  Sterimol/L: 12.6964 
 
 Surface and Volume Properties
  Accessible surface: 381.201  Positive charged surface: 205.073  Negative charged surface: 176.127  Volume: 177.25
  Hydrophobic surface: 161.711  Hydrophilic surface: 219.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02984504
PUBCHEM-ZINC03040191