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PUBCHEM-ZINC05132575

 MMsINC code: MMs03207531
Type: Neutral
Formula: C22H30O6
SMILES:   O1C2C3C(CCC2C(OC(=O)\C(=C/C)\C)(C)C1=O)(C)C(OC(=O)C)CC=C3C
InChI:   InChI=1/C22H30O6/c1-7-12(2)19(24)28-22(6)15-10-11-21(5)16(26-14(4)23)9-8-13(3)17(21)18(15)27-20(22)25/h7-8,15-18H,9-11H2,1-6H3/b12-7-/t15-,16-,17+,18-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.476 g/mol  logS: -3.67231  SlogP: 3.4941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166731  Sterimol/B1: 3.52345  Sterimol/B2: 4.50318  Sterimol/B3: 5.51745
  Sterimol/B4: 6.05579  Sterimol/L: 15.5756 
 
 Surface and Volume Properties
  Accessible surface: 627.562  Positive charged surface: 403.453  Negative charged surface: 224.109  Volume: 376.125
  Hydrophobic surface: 493.809  Hydrophilic surface: 133.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.