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NCID-ZINC05812819

 MMsINC code: MMs02501798
Type: Neutral
Formula: C21H40O6
SMILES:   O1C(C(O)(C(O)C(C(OC)OC)C)C)C(C)C(OC1(C)C)C(C=C(C)C)C
InChI:   InChI=1/C21H40O6/c1-12(2)11-13(3)16-14(4)18(27-20(6,7)26-16)21(8,23)17(22)15(5)19(24-9)25-10/h11,13-19,22-23H,1-10H3/t13-,14-,15-,16+,17-,18+,21-/m0/s1

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Potential Energy
Epot(MMFF94)=202.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.545 g/mol  logS: -3.18443  SlogP: 3.1118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232093  Sterimol/B1: 3.04756  Sterimol/B2: 5.91116  Sterimol/B3: 6.45485
  Sterimol/B4: 6.45937  Sterimol/L: 14.8091 
 
 Surface and Volume Properties
  Accessible surface: 644.412  Positive charged surface: 484.369  Negative charged surface: 160.043  Volume: 399.75
  Hydrophobic surface: 506.563  Hydrophilic surface: 137.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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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Ions/Tautomers related molecules: no related molecules available.