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PUBCHEM-ZINC05283552

 MMsINC code: MMs03231830
Type: Neutral
Formula: C17H17BrN2O3
SMILES:   Brc1ccc(\N=C\c2cc(OC)c(OC)cc2NC(=O)C)cc1
InChI:   InChI=1/C17H17BrN2O3/c1-11(21)20-15-9-17(23-3)16(22-2)8-12(15)10-19-14-6-4-13(18)5-7-14/h4-10H,1-3H3,(H,20,21)/b19-10+

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Potential Energy
Epot(MMFF94)=93.4228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.238 g/mol  logS: -4.71022  SlogP: 4.1753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289813  Sterimol/B1: 2.40135  Sterimol/B2: 2.75131  Sterimol/B3: 2.84027
  Sterimol/B4: 10.1238  Sterimol/L: 17.4285 
 
 Surface and Volume Properties
  Accessible surface: 593.211  Positive charged surface: 360.123  Negative charged surface: 233.088  Volume: 317.5
  Hydrophobic surface: 528.851  Hydrophilic surface: 64.36
 
 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.