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PUBCHEM-ZINC05114386

 MMsINC code: MMs03202483
Type: Tautomer
Formula: C20H28O4
SMILES:   OC1=C(C(C)C)C(=O)C2=C(C1=O)C1(C(CC2O)C(CCC1)(C)C)C
InChI:   InChI=1/C20H28O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10-12,21,23H,6-9H2,1-5H3/t11-,12+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.44 g/mol  logS: -5.89063  SlogP: 3.5001  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120624  Sterimol/B1: 2.53657  Sterimol/B2: 3.79985  Sterimol/B3: 5.04911
  Sterimol/B4: 5.4968  Sterimol/L: 14.3436 
 
 Surface and Volume Properties
  Accessible surface: 529.028  Positive charged surface: 363.334  Negative charged surface: 165.694  Volume: 324.625
  Hydrophobic surface: 332.558  Hydrophilic surface: 196.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03202482
PUBCHEM-ZINC05114386