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AURORAFEINCHEMIE-ZINC04028712

 MMsINC code: MMs00463056
Type: Neutral
Formula: C26H45NO4
SMILES:   O1C(CN(CC1C)C(=O)CCCCCCC1C(CCC1=O)\C=C\C(O)CCCCC)C
InChI:   InChI=1/C26H45NO4/c1-4-5-8-11-23(28)16-14-22-15-17-25(29)24(22)12-9-6-7-10-13-26(30)27-18-20(2)31-21(3)19-27/h14,16,20-24,28H,4-13,15,17-19H2,1-3H3/b16-14+/t20-,21+,22-,23+,24+/m0/s1

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Potential Energy
Epot(MMFF94)=62.5946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.649 g/mol  logS: -4.8889  SlogP: 5.0555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284739  Sterimol/B1: 2.50741  Sterimol/B2: 4.02713  Sterimol/B3: 4.62844
  Sterimol/B4: 8.51803  Sterimol/L: 27.7815 
 
 Surface and Volume Properties
  Accessible surface: 872.721  Positive charged surface: 669.882  Negative charged surface: 202.839  Volume: 473.875
  Hydrophobic surface: 676.033  Hydrophilic surface: 196.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.