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CHEMBRIDGE-ZINC02394502

 MMsINC code: MMs00708720
Type: Neutral
Formula: C16H17BrN2O3
SMILES:   Brc1ccc(nc1)NC(=O)C12CCC(C)(C1(C)C)C(=O)C2=O
InChI:   InChI=1/C16H17BrN2O3/c1-14(2)15(3)6-7-16(14,12(21)11(15)20)13(22)19-10-5-4-9(17)8-18-10/h4-5,8H,6-7H2,1-3H3,(H,18,19,22)/t15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=91.7738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.227 g/mol  logS: -3.9159  SlogP: 2.7471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106582  Sterimol/B1: 2.3259  Sterimol/B2: 2.5211  Sterimol/B3: 5.16479
  Sterimol/B4: 5.29774  Sterimol/L: 16.1837 
 
 Surface and Volume Properties
  Accessible surface: 529.96  Positive charged surface: 262.574  Negative charged surface: 267.386  Volume: 296.875
  Hydrophobic surface: 378.702  Hydrophilic surface: 151.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.