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NCID-ZINC05463059

 MMsINC code: MMs02464367
Type: Neutral
Formula: C22H30O9
SMILES:   O1C2C1(C)C(O)C1OC(=O)C(C1C(OC(=O)C(CC)C)C(OC(=O)C)C(CC2=O)C)
=C
InChI:   InChI=1/C22H30O9/c1-7-9(2)20(26)29-16-14-11(4)21(27)30-17(14)18(25)22(6)19(31-22)13(24)8-10(3)15(16)28-12(5)23/h9-10,14-19,25H,4,7-8H2,1-3,5-6H3/t9-,10+,14-,15+,16-,17+,18+,19+,22-/m1/s1

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Potential Energy
Epot(MMFF94)=135.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.473 g/mol  logS: -3.34147  SlogP: 1.1011  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196016  Sterimol/B1: 4.62206  Sterimol/B2: 4.6506  Sterimol/B3: 4.67788
  Sterimol/B4: 7.74477  Sterimol/L: 15.2393 
 
 Surface and Volume Properties
  Accessible surface: 620.006  Positive charged surface: 379.894  Negative charged surface: 240.112  Volume: 400.375
  Hydrophobic surface: 384.843  Hydrophilic surface: 235.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.