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PUBCHEM-ZINC05114937

 MMsINC code: MMs03203166
Type: Tautomer
Formula: C21H30O5
SMILES:   OC1(C(=O)CC=C(C)C)C(CC=C(C)C)C(=O)/C(=C(\O)/C(CC)C)/C1=O
InChI:   InChI=1/C21H30O5/c1-7-14(6)18(23)17-19(24)15(10-8-12(2)3)21(26,20(17)25)16(22)11-9-13(4)5/h8-9,14-15,23,26H,7,10-11H2,1-6H3/b18-17-/t14-,15-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.466 g/mol  logS: -4.42123  SlogP: 3.6254  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10847  Sterimol/B1: 3.44976  Sterimol/B2: 3.50253  Sterimol/B3: 4.46381
  Sterimol/B4: 8.36544  Sterimol/L: 17.2393 
 
 Surface and Volume Properties
  Accessible surface: 651.44  Positive charged surface: 423.279  Negative charged surface: 228.161  Volume: 369.75
  Hydrophobic surface: 467.554  Hydrophilic surface: 183.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs03203163
PUBCHEM-ZINC05114937