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IBS-ZINC06669730

 MMsINC code: MMs01965093
Type: Neutral
Formula: C20H18BrNO3
SMILES:   Brc1ccc(cc1)-c1c(onc1C)-c1ccc(OCC(C)=C)cc1O
InChI:   InChI=1/C20H18BrNO3/c1-12(2)11-24-16-8-9-17(18(23)10-16)20-19(13(3)22-25-20)14-4-6-15(21)7-5-14/h4-10,23H,1,11H2,2-3H3

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Potential Energy
Epot(MMFF94)=118.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.272 g/mol  logS: -6.45818  SlogP: 5.74002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377335  Sterimol/B1: 3.39812  Sterimol/B2: 3.48038  Sterimol/B3: 4.84054
  Sterimol/B4: 8.38646  Sterimol/L: 16.5212 
 
 Surface and Volume Properties
  Accessible surface: 627.71  Positive charged surface: 320.769  Negative charged surface: 306.941  Volume: 343.5
  Hydrophobic surface: 513.124  Hydrophilic surface: 114.586
 
 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.