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ASINEX-ZINC04832787

 MMsINC code: MMs00375753
Type: Ionized
Formula: C8H8BrNO2
SMILES:   BrCC[n+]1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C8H8BrNO2/c9-3-6-10-4-1-7(2-5-10)8(11)12/h1-2,4-5H,3,6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0832 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: 0.0668825  Sterimol/B1: 2.43746  Sterimol/B2: 2.61652  Sterimol/B3: 2.88065
  Sterimol/B4: 4.83327  Sterimol/L: 12.8982 
 
 Surface and Volume Properties
  Accessible surface: 376.603  Positive charged surface: 178.445  Negative charged surface: 198.158  Volume: 174.25
  Hydrophobic surface: 161.475  Hydrophilic surface: 215.128
 
 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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Parent related molecule:


MMs00375752
ASINEX-ZINC04832787