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PUBCHEM-ZINC06363547

 MMsINC code: MMs03687736
Type: Neutral
Formula: C23H36O6
SMILES:   O(C(=O)C)C1C2C(CCC3CC(O)CCC23C)C2(O)CCC(C(OC)=O)C2(C1)C
InChI:   InChI=1/C23H36O6/c1-13(24)29-18-12-22(3)17(20(26)28-4)8-10-23(22,27)16-6-5-14-11-15(25)7-9-21(14,2)19(16)18/h14-19,25,27H,5-12H2,1-4H3/t14-,15-,16-,17-,18-,19-,21+,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.535 g/mol  logS: -3.38725  SlogP: 2.8357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180063  Sterimol/B1: 2.36931  Sterimol/B2: 3.83306  Sterimol/B3: 4.84638
  Sterimol/B4: 9.67742  Sterimol/L: 14.9532 
 
 Surface and Volume Properties
  Accessible surface: 604.591  Positive charged surface: 443.653  Negative charged surface: 160.938  Volume: 390.625
  Hydrophobic surface: 451.183  Hydrophilic surface: 153.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.