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CHEMBRIDGE-ZINC05006076

 MMsINC code: MMs00825186
Type: Ionized
Formula: C16H19BrNO2+
SMILES:   Brc1ccccc1C[NH2+]Cc1ccc(OC)cc1OC
InChI:   InChI=1/C16H18BrNO2/c1-19-14-8-7-13(16(9-14)20-2)11-18-10-12-5-3-4-6-15(12)17/h3-9,18H,10-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.237 g/mol  logS: -4.06004  SlogP: 3.2627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793708  Sterimol/B1: 2.58361  Sterimol/B2: 4.01542  Sterimol/B3: 4.86493
  Sterimol/B4: 5.00368  Sterimol/L: 16.4046 
 
 Surface and Volume Properties
  Accessible surface: 538.708  Positive charged surface: 358.594  Negative charged surface: 180.114  Volume: 301.75
  Hydrophobic surface: 505.611  Hydrophilic surface: 33.097
 
 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:


MMs00825185
CHEMBRIDGE-ZINC05006076