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PUBCHEM-ZINC05821746

 MMsINC code: MMs03400785
Type: Neutral
Formula: C26H42O4
SMILES:   O(C(=O)c1ccccc1C(OCCC(CCCC)CC)=O)CC(CCC(CC)C)C
InChI:   InChI=1/C26H42O4/c1-6-9-12-22(8-3)17-18-29-25(27)23-13-10-11-14-24(23)26(28)30-19-21(5)16-15-20(4)7-2/h10-11,13-14,20-22H,6-9,12,15-19H2,1-5H3/t20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.618 g/mol  logS: -9.07549  SlogP: 7.0691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028404  Sterimol/B1: 2.38918  Sterimol/B2: 2.75063  Sterimol/B3: 4.39862
  Sterimol/B4: 13.8911  Sterimol/L: 21.8593 
 
 Surface and Volume Properties
  Accessible surface: 833.636  Positive charged surface: 597.971  Negative charged surface: 235.665  Volume: 457.25
  Hydrophobic surface: 677.339  Hydrophilic surface: 156.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.