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PUBCHEM-ZINC06613295

 MMsINC code: MMs03818350
Type: Neutral
Formula: C20H26O5
SMILES:   O1C2C(C(C)C1=O)C(OC(=O)\C(=C/C)\C)C1(C(C=CC1=O)C(C2)C)C
InChI:   InChI=1/C20H26O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6-8,11-14,16-17H,9H2,1-5H3/b10-6-/t11-,12-,13+,14+,16+,17+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=251.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.423 g/mol  logS: -3.32766  SlogP: 2.8433  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.456266  Sterimol/B1: 3.77998  Sterimol/B2: 4.92036  Sterimol/B3: 5.89919
  Sterimol/B4: 7.32985  Sterimol/L: 11.6218 
 
 Surface and Volume Properties
  Accessible surface: 514.392  Positive charged surface: 307.136  Negative charged surface: 207.256  Volume: 324.875
  Hydrophobic surface: 341.462  Hydrophilic surface: 172.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.