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IBS-ZINC06662091

 MMsINC code: MMs01962459
Type: Neutral
Formula: C21H21NO4
SMILES:   o1nc(C)c(-c2ccccc2OC)c1-c1ccc(OCC(C)=C)cc1O
InChI:   InChI=1/C21H21NO4/c1-13(2)12-25-15-9-10-16(18(23)11-15)21-20(14(3)22-26-21)17-7-5-6-8-19(17)24-4/h5-11,23H,1,12H2,2-4H3

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Potential Energy
Epot(MMFF94)=125.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.402 g/mol  logS: -5.41817  SlogP: 4.98612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113293  Sterimol/B1: 4.03204  Sterimol/B2: 4.58097  Sterimol/B3: 5.78575
  Sterimol/B4: 6.98303  Sterimol/L: 16.4231 
 
 Surface and Volume Properties
  Accessible surface: 629.609  Positive charged surface: 404.05  Negative charged surface: 225.558  Volume: 343
  Hydrophobic surface: 511.537  Hydrophilic surface: 118.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.