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PUBCHEM-ZINC04215145

 MMsINC code: MMs03102112
Type: Neutral
Formula: C24H40O5
SMILES:   OC1CC(=O)C(CCCCCCC(OC)=O)C1\C=C\CC(O)C1(CCC1)CCC
InChI:   InChI=1/C24H40O5/c1-3-14-24(15-9-16-24)22(27)12-8-11-19-18(20(25)17-21(19)26)10-6-4-5-7-13-23(28)29-2/h8,11,18-19,21-22,26-27H,3-7,9-10,12-17H2,1-2H3/b11-8+/t18-,19-,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.579 g/mol  logS: -4.0637  SlogP: 4.3437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0322664  Sterimol/B1: 2.01904  Sterimol/B2: 2.50339  Sterimol/B3: 4.62206
  Sterimol/B4: 11.7292  Sterimol/L: 22.491 
 
 Surface and Volume Properties
  Accessible surface: 791.107  Positive charged surface: 517.543  Negative charged surface: 160.07  Volume: 435
  Hydrophobic surface: 602.493  Hydrophilic surface: 188.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.