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AURORAFEINCHEMIE-ZINC04071819

 MMsINC code: MMs00465590
Type: Neutral
Formula: C24H42O6
SMILES:   O(C(=O)C(O)C(O)C(OC1CC(CCC1C(C)C)C)=O)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C24H42O6/c1-13(2)17-9-7-15(5)11-19(17)29-23(27)21(25)22(26)24(28)30-20-12-16(6)8-10-18(20)14(3)4/h13-22,25-26H,7-12H2,1-6H3/t15-,16+,17-,18+,19-,20-,21+,22+/m1/s1

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Potential Energy
Epot(MMFF94)=121.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.594 g/mol  logS: -6.43894  SlogP: 3.7162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138897  Sterimol/B1: 3.11258  Sterimol/B2: 4.42265  Sterimol/B3: 5.6788
  Sterimol/B4: 7.51143  Sterimol/L: 16.6308 
 
 Surface and Volume Properties
  Accessible surface: 702.639  Positive charged surface: 504.14  Negative charged surface: 198.498  Volume: 437.125
  Hydrophobic surface: 502.457  Hydrophilic surface: 200.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.