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PUBCHEM-ZINC06379525

 MMsINC code: MMs03692810
Type: Neutral
Formula: C23H40O6
SMILES:   O(C(=O)C(C(CCCC)C(OCC)=O)(CCC1CCCCC1)C(OCC)=O)CC
InChI:   InChI=1/C23H40O6/c1-5-9-15-19(20(24)27-6-2)23(21(25)28-7-3,22(26)29-8-4)17-16-18-13-11-10-12-14-18/h18-19H,5-17H2,1-4H3/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.567 g/mol  logS: -6.88878  SlogP: 4.829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21535  Sterimol/B1: 4.07451  Sterimol/B2: 5.87878  Sterimol/B3: 6.82514
  Sterimol/B4: 7.19231  Sterimol/L: 17.4486 
 
 Surface and Volume Properties
  Accessible surface: 727.802  Positive charged surface: 553.814  Negative charged surface: 173.988  Volume: 431.625
  Hydrophobic surface: 595.286  Hydrophilic surface: 132.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.