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SIAL-ZINC04552345

 MMsINC code: MMs03922552
Type: Tautomer
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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Potential Energy
Epot(MMFF94)=265.461 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: 0.155997  Sterimol/B1: 4.05055  Sterimol/B2: 4.79771  Sterimol/B3: 6.18367
  Sterimol/B4: 6.97095  Sterimol/L: 17.6008 
 
 Surface and Volume Properties
  Accessible surface: 777.768  Positive charged surface: 574.521  Negative charged surface: 203.247  Volume: 538.5
  Hydrophobic surface: 654.824  Hydrophilic surface: 122.944
 
 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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Parent related molecule:


MMs03922550
SIAL-ZINC04552345