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AURORAFEINCHEMIE-ZINC04028159

 MMsINC code: MMs00462614
Type: Neutral
Formula: C24H43NO4
SMILES:   O=C1CCC(\C=C\C(O)CCCCC)C1CCCCCCC(=O)NCCCOC
InChI:   InChI=1/C24H43NO4/c1-3-4-7-11-21(26)16-14-20-15-17-23(27)22(20)12-8-5-6-9-13-24(28)25-18-10-19-29-2/h14,16,20-22,26H,3-13,15,17-19H2,1-2H3,(H,25,28)/b16-14+/t20-,21-,22+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.611 g/mol  logS: -4.3934  SlogP: 4.5724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152972  Sterimol/B1: 2.25918  Sterimol/B2: 2.69135  Sterimol/B3: 4.05904
  Sterimol/B4: 9.8186  Sterimol/L: 29.6602 
 
 Surface and Volume Properties
  Accessible surface: 859.099  Positive charged surface: 689.28  Negative charged surface: 169.819  Volume: 449.375
  Hydrophobic surface: 696.251  Hydrophilic surface: 162.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.