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PUBCHEM-ZINC06381532

 MMsINC code: MMs03695987
Type: Neutral
Formula: C22H30O5
SMILES:   O1C2C(=C3OC(=O)C=C(C3=C3OC(CCC23)(C)C)CCC)C(O)C(C)C1C
InChI:   InChI=1/C22H30O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h10-12,14,18-19,24H,6-9H2,1-5H3/t11-,12-,14-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.477 g/mol  logS: -5.44901  SlogP: 3.781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159115  Sterimol/B1: 2.67954  Sterimol/B2: 5.34459  Sterimol/B3: 5.58287
  Sterimol/B4: 6.51996  Sterimol/L: 14.0439 
 
 Surface and Volume Properties
  Accessible surface: 592.686  Positive charged surface: 402.909  Negative charged surface: 185.585  Volume: 365.125
  Hydrophobic surface: 404.921  Hydrophilic surface: 187.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.