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SIAL-ZINC04552345

 MMsINC code: MMs03922550
Type: Neutral
Formula: C32H54O4
SMILES:   O=C1CCCCCCCCCCCC(=O)C1CCCC\C\1=C(\O)/CCCCCCCCCCCC/1=O
InChI:   InChI=1/C32H54O4/c33-29-23-15-11-7-3-1-4-8-12-16-24-30(34)27(29)21-19-20-22-28-31(35)25-17-13-9-5-2-6-10-14-18-26-32(28)36/h27,35H,1-26H2/b31-28+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.78 g/mol  logS: -9.49021  SlogP: 9.2918  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0438201  Sterimol/B1: 3.51179  Sterimol/B2: 4.24986  Sterimol/B3: 4.82482
  Sterimol/B4: 5.91702  Sterimol/L: 22.3959 
 
 Surface and Volume Properties
  Accessible surface: 844.76  Positive charged surface: 640.789  Negative charged surface: 203.972  Volume: 550.125
  Hydrophobic surface: 753.851  Hydrophilic surface: 90.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03922551
SIAL-ZINC04552345


MMs03922552
SIAL-ZINC04552345