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PUBCHEM-ZINC05093002

 MMsINC code: MMs03198770
Type: Neutral
Formula: C17H17BrN2O4
SMILES:   Brc1cc(ccc1OCC(O\N=C(/N)\c1ccc(OC)cc1)=O)C
InChI:   InChI=1/C17H17BrN2O4/c1-11-3-8-15(14(18)9-11)23-10-16(21)24-20-17(19)12-4-6-13(22-2)7-5-12/h3-9H,10H2,1-2H3,(H2,19,20)

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Potential Energy
Epot(MMFF94)=120.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.237 g/mol  logS: -5.61974  SlogP: 3.00862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0037167  Sterimol/B1: 2.37686  Sterimol/B2: 2.51204  Sterimol/B3: 4.63438
  Sterimol/B4: 5.6334  Sterimol/L: 20.9817 
 
 Surface and Volume Properties
  Accessible surface: 642.02  Positive charged surface: 365.016  Negative charged surface: 277.004  Volume: 326.25
  Hydrophobic surface: 519.414  Hydrophilic surface: 122.606
 
 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.