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IBS-ZINC05451341

 MMsINC code: MMs01948090
Type: Neutral
Formula: C20H19NO3
SMILES:   o1nc(C)c(c1-c1ccc(OCC(C)=C)cc1O)-c1ccccc1
InChI:   InChI=1/C20H19NO3/c1-13(2)12-23-16-9-10-17(18(22)11-16)20-19(14(3)21-24-20)15-7-5-4-6-8-15/h4-11,22H,1,12H2,2-3H3

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Potential Energy
Epot(MMFF94)=116.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.376 g/mol  logS: -5.36779  SlogP: 4.97752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376838  Sterimol/B1: 3.39609  Sterimol/B2: 3.48473  Sterimol/B3: 4.85508
  Sterimol/B4: 6.89252  Sterimol/L: 16.644 
 
 Surface and Volume Properties
  Accessible surface: 589.789  Positive charged surface: 347.893  Negative charged surface: 241.896  Volume: 317.75
  Hydrophobic surface: 471.979  Hydrophilic surface: 117.81
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.