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PUBCHEM-ZINC05566283

MMsINC code: MMs03308580

Type: Neutral
Formula: C20H24O6
SMILES:   O1C2C(C(=C)C1=O)C(OC(=O)\C(=C/C)\C)C1(C(C=CC1=O)C(C)C2O)C
InChI:   InChI=1/C20H24O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h6-8,10,12,14-17,22H,4H2,1-3,5H3/b9-6-/t10-,12-,14+,15+,16-,17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=134.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.406 g/mol  logS: -2.71218  SlogP: 1.7342  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.3496  Sterimol/B1: 5.1394  Sterimol/B2: 5.37367  Sterimol/B3: 5.39084
  Sterimol/B4: 5.55434  Sterimol/L: 12.4894 
 
 Surface and Volume Properties
  Accessible surface: 553.516  Positive charged surface: 316.52  Negative charged surface: 236.995  Volume: 337.125
  Hydrophobic surface: 336.496  Hydrophilic surface: 217.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.