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NCID-ZINC03784077

 MMsINC code: MMs02381001
Type: Neutral
Formula: C22H25NO3
SMILES:   OC(=O)c1ccc(NC(=O)c2cc3c(cc2)C(CCC3(C)C)(C)C)cc1
InChI:   InChI=1/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.446 g/mol  logS: -7.26139  SlogP: 4.9861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471098  Sterimol/B1: 2.27948  Sterimol/B2: 3.07551  Sterimol/B3: 4.36025
  Sterimol/B4: 7.62131  Sterimol/L: 18.5674 
 
 Surface and Volume Properties
  Accessible surface: 606.743  Positive charged surface: 368.295  Negative charged surface: 238.448  Volume: 349.75
  Hydrophobic surface: 404.252  Hydrophilic surface: 202.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02381002
NCID-ZINC03784077