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CHEMBRIDGE-ZINC03000361

 MMsINC code: MMs00749299
Type: Ionized
Formula: C13H19BrNO2+
SMILES:   Brc1cc(OCCOCC[NH2+]CC=C)ccc1
InChI:   InChI=1/C13H18BrNO2/c1-2-6-15-7-8-16-9-10-17-13-5-3-4-12(14)11-13/h2-5,11,15H,1,6-10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.204 g/mol  logS: -2.90707  SlogP: 1.5939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110813  Sterimol/B1: 2.36799  Sterimol/B2: 3.79931  Sterimol/B3: 4.80264
  Sterimol/B4: 7.3645  Sterimol/L: 15.1689 
 
 Surface and Volume Properties
  Accessible surface: 564.018  Positive charged surface: 356.229  Negative charged surface: 207.789  Volume: 272.625
  Hydrophobic surface: 477.188  Hydrophilic surface: 86.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00749298
CHEMBRIDGE-ZINC03000361