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CHEMBRIDGE-ZINC04845094

 MMsINC code: MMs00801401
Type: Neutral
Formula: C17H17BrN2O3
SMILES:   Brc1cc(C)c(OCC(O\N=C(\N)/c2ccc(cc2)C)=O)cc1
InChI:   InChI=1/C17H17BrN2O3/c1-11-3-5-13(6-4-11)17(19)20-23-16(21)10-22-15-8-7-14(18)9-12(15)2/h3-9H,10H2,1-2H3,(H2,19,20)

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Potential Energy
Epot(MMFF94)=105.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.238 g/mol  logS: -5.72983  SlogP: 3.30844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00443979  Sterimol/B1: 2.37932  Sterimol/B2: 2.51244  Sterimol/B3: 3.3352
  Sterimol/B4: 5.74278  Sterimol/L: 20.974 
 
 Surface and Volume Properties
  Accessible surface: 626.604  Positive charged surface: 325.244  Negative charged surface: 301.361  Volume: 319.125
  Hydrophobic surface: 515.426  Hydrophilic surface: 111.178
 
 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.