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IBS-ZINC06719468

 MMsINC code: MMs01966577
Type: Neutral
Formula: C18H16BrNO3
SMILES:   Brc1ccc(cc1)-c1c(onc1C)-c1ccc(OCC)cc1O
InChI:   InChI=1/C18H16BrNO3/c1-3-22-14-8-9-15(16(21)10-14)18-17(11(2)20-23-18)12-4-6-13(19)7-5-12/h4-10,21H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=105.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.234 g/mol  logS: -6.27221  SlogP: 5.18382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535542  Sterimol/B1: 3.29196  Sterimol/B2: 3.57839  Sterimol/B3: 6.35767
  Sterimol/B4: 6.71874  Sterimol/L: 15.1337 
 
 Surface and Volume Properties
  Accessible surface: 581.819  Positive charged surface: 308.013  Negative charged surface: 273.806  Volume: 313.25
  Hydrophobic surface: 483.412  Hydrophilic surface: 98.407
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.