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PUBCHEM-ZINC06617185

 MMsINC code: MMs03822485
Type: Neutral
Formula: C22H31NO3
SMILES:   OC(=O)C1CCCCC1C(=O)N1Cc2c(cccc2)C(CC1(C)C)(C)C
InChI:   InChI=1/C22H31NO3/c1-21(2)14-22(3,4)23(13-15-9-5-8-12-18(15)21)19(24)16-10-6-7-11-17(16)20(25)26/h5,8-9,12,16-17H,6-7,10-11,13-14H2,1-4H3,(H,25,26)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.494 g/mol  logS: -4.58714  SlogP: 4.6325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300406  Sterimol/B1: 3.62421  Sterimol/B2: 5.09285  Sterimol/B3: 5.57521
  Sterimol/B4: 6.3759  Sterimol/L: 13.165 
 
 Surface and Volume Properties
  Accessible surface: 551.377  Positive charged surface: 382.85  Negative charged surface: 168.527  Volume: 361.875
  Hydrophobic surface: 419.191  Hydrophilic surface: 132.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03822486
PUBCHEM-ZINC06617185