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IBS-ZINC00238482

 MMsINC code: MMs01733440
Type: Neutral
Formula: C20H21NO4
SMILES:   o1nc(C)c(c1-c1cc(CC)c(OC)cc1O)-c1ccc(OC)cc1
InChI:   InChI=1/C20H21NO4/c1-5-13-10-16(17(22)11-18(13)24-4)20-19(12(2)21-25-20)14-6-8-15(23-3)9-7-14/h6-11,22H,5H2,1-4H3

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Potential Energy
Epot(MMFF94)=106.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.391 g/mol  logS: -5.58068  SlogP: 4.60219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216825  Sterimol/B1: 2.11346  Sterimol/B2: 5.17116  Sterimol/B3: 6.58609
  Sterimol/B4: 7.36435  Sterimol/L: 13.3367 
 
 Surface and Volume Properties
  Accessible surface: 600.194  Positive charged surface: 426.803  Negative charged surface: 173.392  Volume: 331.125
  Hydrophobic surface: 496.528  Hydrophilic surface: 103.666
 
 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.