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PUBCHEM-ZINC06437525

 MMsINC code: MMs03728016
Type: Neutral
Formula: C22H36O4
SMILES:   O(C(=O)C)C1C2C(\C=C\C(CC(O)\C=C(\C1)/C)C)(CCC2C(O)(C)C)C
InChI:   InChI=1/C22H36O4/c1-14-7-9-22(6)10-8-18(21(4,5)25)20(22)19(26-16(3)23)13-15(2)12-17(24)11-14/h7,9,12,14,17-20,24-25H,8,10-11,13H2,1-6H3/b9-7-,15-12+/t14-,17+,18+,19-,20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=797.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.526 g/mol  logS: -3.51731  SlogP: 4.0148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218659  Sterimol/B1: 3.423  Sterimol/B2: 3.93589  Sterimol/B3: 4.29035
  Sterimol/B4: 6.76308  Sterimol/L: 12.7367 
 
 Surface and Volume Properties
  Accessible surface: 544.313  Positive charged surface: 385.215  Negative charged surface: 159.098  Volume: 361
  Hydrophobic surface: 406.362  Hydrophilic surface: 137.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.