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PUBCHEM-ZINC05220194

 MMsINC code: MMs03224869
Type: Neutral
Formula: C18H25NO10
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C(C)=C)C1OC(=O)C
InChI:   InChI=1/C18H25NO10/c1-8(2)17(24)19-14-16(27-11(5)22)15(26-10(4)21)13(7-25-9(3)20)29-18(14)28-12(6)23/h13-16,18H,1,7H2,2-6H3,(H,19,24)/t13-,14+,15+,16+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=64.9579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.395 g/mol  logS: -2.11062  SlogP: -0.2382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.6054  Sterimol/B1: 2.19132  Sterimol/B2: 5.22044  Sterimol/B3: 7.6325
  Sterimol/B4: 10.053  Sterimol/L: 15.2981 
 
 Surface and Volume Properties
  Accessible surface: 687.937  Positive charged surface: 409.723  Negative charged surface: 278.215  Volume: 370.5
  Hydrophobic surface: 477.348  Hydrophilic surface: 210.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.