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NCID-ZINC05479600

 MMsINC code: MMs02465268
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-/m0/s1

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Potential Energy
Epot(MMFF94)=247.052 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: 0.274134  Sterimol/B1: 2.13125  Sterimol/B2: 2.35543  Sterimol/B3: 8.21804
  Sterimol/B4: 9.39829  Sterimol/L: 14.9657 
 
 Surface and Volume Properties
  Accessible surface: 644.45  Positive charged surface: 452.789  Negative charged surface: 191.662  Volume: 429.125
  Hydrophobic surface: 459.673  Hydrophilic surface: 184.777
 
 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
  search links for this molecule:  
   
Parent related molecule:


MMs02465266
NCID-ZINC05479600