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CHEMBLOCK-ZINC04698474

 MMsINC code: MMs00570918
Type: Neutral
Formula: C16H16BrNO3
SMILES:   BrC1C2C3C(C(C2)C1O)C(=O)N(Cc1ccccc1)C3=O
InChI:   InChI=1/C16H16BrNO3/c17-13-9-6-10(14(13)19)12-11(9)15(20)18(16(12)21)7-8-4-2-1-3-5-8/h1-5,9-14,19H,6-7H2/t9-,10+,11-,12-,13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=121.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.212 g/mol  logS: -3.01723  SlogP: 2.2482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197836  Sterimol/B1: 2.9388  Sterimol/B2: 4.01694  Sterimol/B3: 4.12103
  Sterimol/B4: 5.64262  Sterimol/L: 12.436 
 
 Surface and Volume Properties
  Accessible surface: 500.638  Positive charged surface: 260.853  Negative charged surface: 239.785  Volume: 280.25
  Hydrophobic surface: 316.161  Hydrophilic surface: 184.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.