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MAYBRIDGE-ZINC04322526

 MMsINC code: MMs02165598
Type: Neutral
Formula: C22H27NO3
SMILES:   OC(=O)C(Cc1cc(cc(C)c1C(=O)Nc1cc(C)c(cc1)C)C)(C)C
InChI:   InChI=1/C22H27NO3/c1-13-9-16(4)19(17(10-13)12-22(5,6)21(25)26)20(24)23-18-8-7-14(2)15(3)11-18/h7-11H,12H2,1-6H3,(H,23,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.462 g/mol  logS: -5.56688  SlogP: 4.82585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119176  Sterimol/B1: 3.27239  Sterimol/B2: 5.1074  Sterimol/B3: 5.2688
  Sterimol/B4: 6.98178  Sterimol/L: 16.0314 
 
 Surface and Volume Properties
  Accessible surface: 623.013  Positive charged surface: 384.962  Negative charged surface: 238.05  Volume: 361.5
  Hydrophobic surface: 495.301  Hydrophilic surface: 127.712
 
 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


MMs02165599
MAYBRIDGE-ZINC04322526