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IBS-ZINC05451668

 MMsINC code: MMs01948410
Type: Neutral
Formula: C25H21NO3
SMILES:   o1nc(C)c(c1-c1ccc(OCc2ccc(cc2)C=C)cc1O)-c1ccccc1
InChI:   InChI=1/C25H21NO3/c1-3-18-9-11-19(12-10-18)16-28-21-13-14-22(23(27)15-21)25-24(17(2)26-29-25)20-7-5-4-6-8-20/h3-15,27H,1,16H2,2H3

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Potential Energy
Epot(MMFF94)=142.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.447 g/mol  logS: -7.7192  SlogP: 6.51102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434604  Sterimol/B1: 3.34406  Sterimol/B2: 3.94255  Sterimol/B3: 4.87286
  Sterimol/B4: 6.87583  Sterimol/L: 20.8009 
 
 Surface and Volume Properties
  Accessible surface: 684.063  Positive charged surface: 381.863  Negative charged surface: 302.199  Volume: 379.375
  Hydrophobic surface: 567.285  Hydrophilic surface: 116.778
 
 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.