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PUBCHEM-ZINC02388507

 MMsINC code: MMs02886798
Type: Neutral
Formula: C17H17BrN2O4
SMILES:   Brc1cc(C(=O)N\N=C\c2cc(OC)c(OC)cc2)c(OC)cc1
InChI:   InChI=1/C17H17BrN2O4/c1-22-14-7-5-12(18)9-13(14)17(21)20-19-10-11-4-6-15(23-2)16(8-11)24-3/h4-10H,1-3H3,(H,20,21)/b19-10+

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Potential Energy
Epot(MMFF94)=124.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.237 g/mol  logS: -4.77968  SlogP: 3.2388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00495099  Sterimol/B1: 2.37715  Sterimol/B2: 2.37837  Sterimol/B3: 2.53786
  Sterimol/B4: 8.94655  Sterimol/L: 17.6454 
 
 Surface and Volume Properties
  Accessible surface: 637.636  Positive charged surface: 414.605  Negative charged surface: 223.031  Volume: 328.5
  Hydrophobic surface: 547.396  Hydrophilic surface: 90.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.