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PUBCHEM-ZINC05114411

 MMsINC code: MMs03202533
Type: Tautomer
Formula: C21H36O5
SMILES:   OC1(C(O)CCC(C)C)C(CCC(C)C)C(=O)/C(=C(\O)/CC(C)C)/C1=O
InChI:   InChI=1/C21H36O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h12-15,17,22-23,26H,7-11H2,1-6H3/b18-16-/t15-,17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.514 g/mol  logS: -5.64527  SlogP: 3.577  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101631  Sterimol/B1: 2.58198  Sterimol/B2: 4.09977  Sterimol/B3: 4.15186
  Sterimol/B4: 10.3442  Sterimol/L: 16.5871 
 
 Surface and Volume Properties
  Accessible surface: 660.852  Positive charged surface: 471.374  Negative charged surface: 189.477  Volume: 382.25
  Hydrophobic surface: 425.498  Hydrophilic surface: 235.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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:


MMs03202530
PUBCHEM-ZINC05114411