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PUBCHEM-ZINC06416575

 MMsINC code: MMs03717661
Type: Neutral
Formula: C22H36O5
SMILES:   O1C2C(CC(O)C1(CC\C=C(/CCCC(C)C2O)\C)C)C1(CC1)C(OC)=O
InChI:   InChI=1/C22H36O5/c1-14-7-5-9-15(2)18(24)19-16(22(11-12-22)20(25)26-4)13-17(23)21(3,27-19)10-6-8-14/h8,15-19,23-24H,5-7,9-13H2,1-4H3/b14-8+/t15-,16-,17+,18+,19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.525 g/mol  logS: -3.05849  SlogP: 3.3717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228172  Sterimol/B1: 2.09921  Sterimol/B2: 4.25358  Sterimol/B3: 4.73821
  Sterimol/B4: 8.71411  Sterimol/L: 15.2765 
 
 Surface and Volume Properties
  Accessible surface: 578.691  Positive charged surface: 432.17  Negative charged surface: 146.521  Volume: 384.25
  Hydrophobic surface: 444.312  Hydrophilic surface: 134.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.