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IFLAB-ZINC04497208

 MMsINC code: MMs02055069
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-/m0/s1

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Potential Energy
Epot(MMFF94)=64.4621 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: 0.0268522  Sterimol/B1: 3.27596  Sterimol/B2: 4.05668  Sterimol/B3: 4.55657
  Sterimol/B4: 4.56265  Sterimol/L: 19.4697 
 
 Surface and Volume Properties
  Accessible surface: 592.143  Positive charged surface: 322.274  Negative charged surface: 269.869  Volume: 306.125
  Hydrophobic surface: 492.822  Hydrophilic surface: 99.321
 
 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.