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IBS-ZINC04089249

 MMsINC code: MMs01880027
Type: Neutral
Formula: C24H23NO4
SMILES:   O1c2c(c3occ(c3c(c2)C)C)C(C)=C(CC(=O)NC(C)c2ccccc2)C1=O
InChI:   InChI=1/C24H23NO4/c1-13-10-19-22(23-21(13)14(2)12-28-23)15(3)18(24(27)29-19)11-20(26)25-16(4)17-8-6-5-7-9-17/h5-10,12,16H,11H2,1-4H3,(H,25,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.451 g/mol  logS: -7.34031  SlogP: 5.10514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047685  Sterimol/B1: 2.93844  Sterimol/B2: 3.3518  Sterimol/B3: 4.2122
  Sterimol/B4: 6.65169  Sterimol/L: 19.9124 
 
 Surface and Volume Properties
  Accessible surface: 661.96  Positive charged surface: 378.498  Negative charged surface: 277.687  Volume: 375.875
  Hydrophobic surface: 561.245  Hydrophilic surface: 100.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.