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CHEMBRIDGE-ZINC04551221

 MMsINC code: MMs00771421
Type: Neutral
Formula: C17H17BrN2O4
SMILES:   Brc1ccc(OCC(O\N=C(/N)\c2ccc(OC)cc2)=O)cc1C
InChI:   InChI=1/C17H17BrN2O4/c1-11-9-14(7-8-15(11)18)23-10-16(21)24-20-17(19)12-3-5-13(22-2)6-4-12/h3-9H,10H2,1-2H3,(H2,19,20)

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Potential Energy
Epot(MMFF94)=120.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.237 g/mol  logS: -5.30629  SlogP: 3.00862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00383743  Sterimol/B1: 2.35  Sterimol/B2: 2.37757  Sterimol/B3: 2.51205
  Sterimol/B4: 6.70963  Sterimol/L: 21.3837 
 
 Surface and Volume Properties
  Accessible surface: 634.777  Positive charged surface: 358.719  Negative charged surface: 276.057  Volume: 325.75
  Hydrophobic surface: 506.953  Hydrophilic surface: 127.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.