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NCID-ZINC05479597

 MMsINC code: MMs02465259
Type: Tautomer
Formula: C25H36O8
SMILES:   O1C(C2OC(OCC2OC1C)C)C(C1C(=O)CC(CC1=O)(C)C)C1C(=O)CC(CC1=O)(
C)C
InChI:   InChI=1/C25H36O8/c1-12-30-11-18-22(32-12)23(33-13(2)31-18)21(19-14(26)7-24(3,4)8-15(19)27)20-16(28)9-25(5,6)10-17(20)29/h12-13,18-23H,7-11H2,1-6H3/t12-,13-,18-,22-,23+/m1/s1

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Potential Energy
Epot(MMFF94)=231.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.555 g/mol  logS: -4.07913  SlogP: 2.6428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264904  Sterimol/B1: 2.16423  Sterimol/B2: 2.86822  Sterimol/B3: 7.574
  Sterimol/B4: 9.63237  Sterimol/L: 14.7283 
 
 Surface and Volume Properties
  Accessible surface: 653.956  Positive charged surface: 465.022  Negative charged surface: 188.934  Volume: 427.875
  Hydrophobic surface: 469.508  Hydrophilic surface: 184.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02465257
NCID-ZINC05479597