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CHEMBRIDGE-ZINC04978637

MMsINC code: MMs00817323

Type: Ionized
Formula: C14H19BrNO+
SMILES:   Brc1cc(OCC[NH+](CC=C)CC=C)ccc1
InChI:   InChI=1/C14H18BrNO/c1-3-8-16(9-4-2)10-11-17-14-7-5-6-13(15)12-14/h3-7,12H,1-2,8-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=32.2912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.216 g/mol  logS: -3.39161  SlogP: 2.0848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146114  Sterimol/B1: 2.71377  Sterimol/B2: 3.82827  Sterimol/B3: 4.60351
  Sterimol/B4: 5.07478  Sterimol/L: 14.8952 
 
 Surface and Volume Properties
  Accessible surface: 523.351  Positive charged surface: 295.043  Negative charged surface: 228.308  Volume: 277.125
  Hydrophobic surface: 427.352  Hydrophilic surface: 95.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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MMs00817322
CHEMBRIDGE-ZINC04978637