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IBS-ZINC05424729

 MMsINC code: MMs01946138
Type: Neutral
Formula: C25H23NO3
SMILES:   o1nc(C)c(c1-c1ccc(OCc2cc(ccc2C)C)cc1O)-c1ccccc1
InChI:   InChI=1/C25H23NO3/c1-16-9-10-17(2)20(13-16)15-28-21-11-12-22(23(27)14-21)25-24(18(3)26-29-25)19-7-5-4-6-8-19/h4-14,27H,15H2,1-3H3

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Potential Energy
Epot(MMFF94)=137.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -7.57035  SlogP: 6.48486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239008  Sterimol/B1: 3.37679  Sterimol/B2: 3.49176  Sterimol/B3: 3.64392
  Sterimol/B4: 8.05066  Sterimol/L: 18.5839 
 
 Surface and Volume Properties
  Accessible surface: 673.487  Positive charged surface: 396.916  Negative charged surface: 276.571  Volume: 382.625
  Hydrophobic surface: 602.155  Hydrophilic surface: 71.332
 
 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.