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NCID-ZINC05463023

 MMsINC code: MMs02464354
Type: Neutral
Formula: C20H26O6
SMILES:   O1C2C(C(=C)C1=O)C(O)C(OC(=O)\C(=C\C)\C)C(CC(=O)\C=C(\C2)/C)C
InChI:   InChI=1/C20H26O6/c1-6-11(3)19(23)26-18-12(4)9-14(21)7-10(2)8-15-16(17(18)22)13(5)20(24)25-15/h6-7,12,15-18,22H,5,8-9H2,1-4H3/b10-7+,11-6+/t12-,15-,16+,17+,18+/m1/s1

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Potential Energy
Epot(MMFF94)=122.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.422 g/mol  logS: -2.94285  SlogP: 2.2684  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168408  Sterimol/B1: 3.10907  Sterimol/B2: 5.28518  Sterimol/B3: 5.47282
  Sterimol/B4: 5.59286  Sterimol/L: 14.6285 
 
 Surface and Volume Properties
  Accessible surface: 577.692  Positive charged surface: 326.173  Negative charged surface: 251.519  Volume: 347.875
  Hydrophobic surface: 367.09  Hydrophilic surface: 210.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.