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NCID-ZINC04403251

 MMsINC code: MMs02384662
Type: Neutral
Formula: C22H30O15
SMILES:   O1C(C(OC(=O)C)C(OC(=O)C)COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O
)C)C1OC(=O)C
InChI:   InChI=1/C22H30O15/c1-9(23)30-8-16(31-10(2)24)17(32-11(3)25)18-19(33-12(4)26)20(34-13(5)27)21(35-14(6)28)22(37-18)36-15(7)29/h16-22H,8H2,1-7H3/t16-,17+,18-,19+,20+,21+,22-/m1/s1

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Potential Energy
Epot(MMFF94)=85.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.467 g/mol  logS: -2.67146  SlogP: -0.504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269738  Sterimol/B1: 4.34014  Sterimol/B2: 6.21639  Sterimol/B3: 6.53916
  Sterimol/B4: 7.62404  Sterimol/L: 16.2633 
 
 Surface and Volume Properties
  Accessible surface: 812.971  Positive charged surface: 481.484  Negative charged surface: 331.487  Volume: 464.5
  Hydrophobic surface: 617.856  Hydrophilic surface: 195.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.