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IBS-ZINC04005490

 MMsINC code: MMs01874105
Type: Neutral
Formula: C24H27NO3
SMILES:   OC1(CC(Nc2ccc(cc2)C)=C(C(=O)C)C(C1C(=O)C)c1ccccc1)C
InChI:   InChI=1/C24H27NO3/c1-15-10-12-19(13-11-15)25-20-14-24(4,28)23(17(3)27)22(21(20)16(2)26)18-8-6-5-7-9-18/h5-13,22-23,25,28H,14H2,1-4H3/t22-,23+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.484 g/mol  logS: -4.52948  SlogP: 4.39372  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102577  Sterimol/B1: 2.94765  Sterimol/B2: 4.6296  Sterimol/B3: 5.11522
  Sterimol/B4: 5.80513  Sterimol/L: 16.4078 
 
 Surface and Volume Properties
  Accessible surface: 612.635  Positive charged surface: 374.067  Negative charged surface: 238.569  Volume: 376.625
  Hydrophobic surface: 516.512  Hydrophilic surface: 96.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.