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PUBCHEM-ZINC05963908

 MMsINC code: MMs03464245
Type: Neutral
Formula: C20H28O4
SMILES:   OC12C(=CC(CC1=O)(C=C)C)C(O)CC1C(C)(C)C(=O)CCC12C
InChI:   InChI=1/C20H28O4/c1-6-18(4)10-12-13(21)9-14-17(2,3)15(22)7-8-19(14,5)20(12,24)16(23)11-18/h6,10,13-14,21,24H,1,7-9,11H2,2-5H3/t13-,14+,18-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.44 g/mol  logS: -3.01219  SlogP: 2.5852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270807  Sterimol/B1: 2.71015  Sterimol/B2: 3.45414  Sterimol/B3: 5.98725
  Sterimol/B4: 6.26912  Sterimol/L: 13.4102 
 
 Surface and Volume Properties
  Accessible surface: 519.497  Positive charged surface: 325.038  Negative charged surface: 194.459  Volume: 324.375
  Hydrophobic surface: 294.403  Hydrophilic surface: 225.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.