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CHEMBRIDGE-ZINC04978293

 MMsINC code: MMs00817049
Type: Neutral
Formula: C17H17BrN2O3
SMILES:   Brc1ccc(cc1)/C(=N/OC(=O)C(Oc1ccccc1)CC)/N
InChI:   InChI=1/C17H17BrN2O3/c1-2-15(22-14-6-4-3-5-7-14)17(21)23-20-16(19)12-8-10-13(18)11-9-12/h3-11,15H,2H2,1H3,(H2,19,20)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=120.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.238 g/mol  logS: -5.62442  SlogP: 3.4702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504196  Sterimol/B1: 2.32519  Sterimol/B2: 2.64353  Sterimol/B3: 4.9908
  Sterimol/B4: 6.38265  Sterimol/L: 19.236 
 
 Surface and Volume Properties
  Accessible surface: 603.364  Positive charged surface: 300.06  Negative charged surface: 303.304  Volume: 317.25
  Hydrophobic surface: 481.049  Hydrophilic surface: 122.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.