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ANALYTICONDISCOVERY-ZINC04236957

MMsINC code: MMs00032793

Type: Neutral
Formula: C22H33NO4
SMILES:   OC1CCC2C(CO)(C)C(O)CCC2(C)C1CC(=O)NCc1ccccc1
InChI:   InChI=1/C22H33NO4/c1-21-11-10-19(26)22(2,14-24)18(21)9-8-17(25)16(21)12-20(27)23-13-15-6-4-3-5-7-15/h3-7,16-19,24-26H,8-14H2,1-2H3,(H,23,27)/t16-,17-,18-,19-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=186.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.509 g/mol  logS: -2.93238  SlogP: 2.506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115053  Sterimol/B1: 2.20526  Sterimol/B2: 4.08298  Sterimol/B3: 6.01234
  Sterimol/B4: 6.10576  Sterimol/L: 17.7515 
 
 Surface and Volume Properties
  Accessible surface: 625.751  Positive charged surface: 444.485  Negative charged surface: 181.266  Volume: 371.25
  Hydrophobic surface: 439.002  Hydrophilic surface: 186.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.