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ENAMINE-ZINC06652326

 MMsINC code: MMs01692878
Type: Neutral
Formula: C18H13BrN2O3
SMILES:   Brc1ccc(NC(=O)c2cc3c(cc2)C(=O)N(CC=C)C3=O)cc1
InChI:   InChI=1/C18H13BrN2O3/c1-2-9-21-17(23)14-8-3-11(10-15(14)18(21)24)16(22)20-13-6-4-12(19)5-7-13/h2-8,10H,1,9H2,(H,20,22)

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Potential Energy
Epot(MMFF94)=63.4401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.217 g/mol  logS: -5.49134  SlogP: 3.4834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262732  Sterimol/B1: 2.47133  Sterimol/B2: 2.69967  Sterimol/B3: 3.93143
  Sterimol/B4: 5.78826  Sterimol/L: 19.7455 
 
 Surface and Volume Properties
  Accessible surface: 592.15  Positive charged surface: 270.199  Negative charged surface: 321.951  Volume: 316.125
  Hydrophobic surface: 422.64  Hydrophilic surface: 169.51
 
 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.