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PUBCHEM-ZINC06394152

 MMsINC code: MMs03704774
Type: Neutral
Formula: C22H23NO3
SMILES:   OC(=O)c1ccc(cc1)C(=O)Nc1cc2c(cc1)C(C=CC2(C)C)(C)C
InChI:   InChI=1/C22H23NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-13H,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)=115.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.43 g/mol  logS: -6.73677  SlogP: 4.7621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04687  Sterimol/B1: 2.54156  Sterimol/B2: 2.87205  Sterimol/B3: 4.89813
  Sterimol/B4: 6.88467  Sterimol/L: 18.1007 
 
 Surface and Volume Properties
  Accessible surface: 606.747  Positive charged surface: 362.353  Negative charged surface: 244.394  Volume: 346.25
  Hydrophobic surface: 386.986  Hydrophilic surface: 219.761
 
 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


MMs03704775
PUBCHEM-ZINC06394152