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IBS-ZINC05451531

 MMsINC code: MMs01948281
Type: Neutral
Formula: C21H21NO4
SMILES:   o1nc(C)c(c1-c1ccc(OCC(C)=C)cc1O)-c1ccc(OC)cc1
InChI:   InChI=1/C21H21NO4/c1-13(2)12-25-17-9-10-18(19(23)11-17)21-20(14(3)22-26-21)15-5-7-16(24-4)8-6-15/h5-11,23H,1,12H2,2-4H3

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Potential Energy
Epot(MMFF94)=130.841 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: 0.0456152  Sterimol/B1: 3.26622  Sterimol/B2: 3.77739  Sterimol/B3: 4.36808
  Sterimol/B4: 9.20951  Sterimol/L: 16.4094 
 
 Surface and Volume Properties
  Accessible surface: 631.99  Positive charged surface: 406.614  Negative charged surface: 225.376  Volume: 342.25
  Hydrophobic surface: 505.114  Hydrophilic surface: 126.876
 
 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.