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PUBCHEM-ZINC05359154

 MMsINC code: MMs03247994
Type: Neutral
Formula: C19H26O5
SMILES:   O1C2C(C(=C)C1=O)C(OC(=O)C(C)C)C1C(C2)(C)C(O)CCC1=C
InChI:   InChI=1/C19H26O5/c1-9(2)17(21)24-16-14-11(4)18(22)23-12(14)8-19(5)13(20)7-6-10(3)15(16)19/h9,12-16,20H,3-4,6-8H2,1-2,5H3/t12-,13-,14-,15-,16+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.412 g/mol  logS: -2.46337  SlogP: 2.3891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119457  Sterimol/B1: 2.96483  Sterimol/B2: 4.01099  Sterimol/B3: 4.55802
  Sterimol/B4: 6.3366  Sterimol/L: 14.0922 
 
 Surface and Volume Properties
  Accessible surface: 522.14  Positive charged surface: 349.861  Negative charged surface: 172.279  Volume: 322.625
  Hydrophobic surface: 329.331  Hydrophilic surface: 192.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.