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CHEMBRIDGE-ZINC04832982

 MMsINC code: MMs00795277
Type: Neutral
Formula: C17H17BrN2O3
SMILES:   Brc1cc(ccc1)/C(=N/OC(=O)CCCOc1ccccc1)/N
InChI:   InChI=1/C17H17BrN2O3/c18-14-7-4-6-13(12-14)17(19)20-23-16(21)10-5-11-22-15-8-2-1-3-9-15/h1-4,6-9,12H,5,10-11H2,(H2,19,20)

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Potential Energy
Epot(MMFF94)=91.3851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.238 g/mol  logS: -5.17913  SlogP: 3.4718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00396605  Sterimol/B1: 2.37405  Sterimol/B2: 2.37725  Sterimol/B3: 3.9404
  Sterimol/B4: 6.14243  Sterimol/L: 20.7713 
 
 Surface and Volume Properties
  Accessible surface: 636.982  Positive charged surface: 331.5  Negative charged surface: 305.482  Volume: 320.25
  Hydrophobic surface: 522.33  Hydrophilic surface: 114.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.