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IFLAB-ZINC04497207

 MMsINC code: MMs02055068
Type: Neutral
Formula: C16H15BrN2O4
SMILES:   Brc1oc(cc1)C(=O)NC1CC(=O)N(C1)c1ccc(OC)cc1
InChI:   InChI=1/C16H15BrN2O4/c1-22-12-4-2-11(3-5-12)19-9-10(8-15(19)20)18-16(21)13-6-7-14(17)23-13/h2-7,10H,8-9H2,1H3,(H,18,21)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=63.1837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.21 g/mol  logS: -4.65581  SlogP: 2.586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769475  Sterimol/B1: 3.53844  Sterimol/B2: 4.57538  Sterimol/B3: 5.23122
  Sterimol/B4: 6.38957  Sterimol/L: 17.4661 
 
 Surface and Volume Properties
  Accessible surface: 585.367  Positive charged surface: 316.437  Negative charged surface: 268.931  Volume: 306.875
  Hydrophobic surface: 490.821  Hydrophilic surface: 94.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.