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PUBCHEM-ZINC05514886

 MMsINC code: MMs03294283
Type: Neutral
Formula: C23H40O6
SMILES:   OC1CC(=O)C(CCCCCCC(OC)=O)C1\C=C/C(O)C(OC)(CCCC)C
InChI:   InChI=1/C23H40O6/c1-5-6-15-23(2,29-4)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28-3/h13-14,17-18,20-21,25-26H,5-12,15-16H2,1-4H3/b14-13-/t17-,18-,20-,21-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.567 g/mol  logS: -3.83491  SlogP: 3.5785  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0579233  Sterimol/B1: 2.2917  Sterimol/B2: 2.71485  Sterimol/B3: 5.55311
  Sterimol/B4: 10.316  Sterimol/L: 21.9311 
 
 Surface and Volume Properties
  Accessible surface: 753.194  Positive charged surface: 588.06  Negative charged surface: 165.134  Volume: 430.875
  Hydrophobic surface: 558.756  Hydrophilic surface: 194.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.