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PUBCHEM-ZINC05822135

 MMsINC code: MMs03401148
Type: Neutral
Formula: C27H44O4
SMILES:   O(C(=O)c1ccccc1C(OCCCCCCCCC(C)C)=O)CC(CCCC)CC
InChI:   InChI=1/C27H44O4/c1-5-7-17-23(6-2)21-31-27(29)25-19-14-13-18-24(25)26(28)30-20-15-11-9-8-10-12-16-22(3)4/h13-14,18-19,22-23H,5-12,15-17,20-21H2,1-4H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.645 g/mol  logS: -9.59071  SlogP: 7.6033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156178  Sterimol/B1: 2.51646  Sterimol/B2: 3.4281  Sterimol/B3: 3.98796
  Sterimol/B4: 13.5477  Sterimol/L: 25.1718 
 
 Surface and Volume Properties
  Accessible surface: 897.085  Positive charged surface: 670.005  Negative charged surface: 227.08  Volume: 479.5
  Hydrophobic surface: 764.106  Hydrophilic surface: 132.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.