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PUBCHEM-ZINC02506243

 MMsINC code: MMs02890272
Type: Neutral
Formula: C18H17BrN2O4
SMILES:   Brc1cc(C(=O)N\N=C\c2cc(OC)c(O)cc2)c(OCC=C)cc1
InChI:   InChI=1/C18H17BrN2O4/c1-3-8-25-16-7-5-13(19)10-14(16)18(23)21-20-11-12-4-6-15(22)17(9-12)24-2/h3-7,9-11,22H,1,8H2,2H3,(H,21,23)/b20-11+

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Potential Energy
Epot(MMFF94)=118.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.248 g/mol  logS: -4.86358  SlogP: 3.492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00689989  Sterimol/B1: 2.5608  Sterimol/B2: 2.63611  Sterimol/B3: 5.95381
  Sterimol/B4: 7.49014  Sterimol/L: 17.8657 
 
 Surface and Volume Properties
  Accessible surface: 663.177  Positive charged surface: 371.353  Negative charged surface: 291.824  Volume: 340.375
  Hydrophobic surface: 475.27  Hydrophilic surface: 187.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.