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PUBCHEM-ZINC02826372

 MMsINC code: MMs02932883
Type: Neutral
Formula: C19H17BrN2O4
SMILES:   Brc1ccc(NC(=O)c2cc3c(cc2)C(=O)N(CCCOC)C3=O)cc1
InChI:   InChI=1/C19H17BrN2O4/c1-26-10-2-9-22-18(24)15-8-3-12(11-16(15)19(22)25)17(23)21-14-6-4-13(20)5-7-14/h3-8,11H,2,9-10H2,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=66.8968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.259 g/mol  logS: -5.33952  SlogP: 3.3339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025669  Sterimol/B1: 2.48892  Sterimol/B2: 3.3214  Sterimol/B3: 4.44815
  Sterimol/B4: 5.25254  Sterimol/L: 22.4915 
 
 Surface and Volume Properties
  Accessible surface: 645.959  Positive charged surface: 358.237  Negative charged surface: 287.721  Volume: 345.75
  Hydrophobic surface: 521.465  Hydrophilic surface: 124.494
 
 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.