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PUBCHEM-ZINC05501290

 MMsINC code: MMs03288763
Type: Neutral
Formula: C28H46O3
SMILES:   OC=1C(=O)C(C)=C(C)C(=O)C=1C\C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C
InChI:   InChI=1/C28H46O3/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-22(5)17-18-25-26(29)23(6)24(7)27(30)28(25)31/h17,19-21,31H,8-16,18H2,1-7H3/b22-17-/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.673 g/mol  logS: -10.5254  SlogP: 8.0622  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.034574  Sterimol/B1: 2.29635  Sterimol/B2: 2.52882  Sterimol/B3: 6.75231
  Sterimol/B4: 8.6509  Sterimol/L: 25.4052 
 
 Surface and Volume Properties
  Accessible surface: 849.583  Positive charged surface: 609.567  Negative charged surface: 240.016  Volume: 487.125
  Hydrophobic surface: 666.317  Hydrophilic surface: 183.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03288764
PUBCHEM-ZINC05501290