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NCID-ZINC05665251

 MMsINC code: MMs02485714
Type: Neutral
Formula: C22H28O8
SMILES:   O1C2\C=C(\C)/C(OC(=O)C)C3OC3C(O)(CC(OC(=O)\C(=C\C)\C)C2C(=C)
C1=O)C
InChI:   InChI=1/C22H28O8/c1-7-10(2)20(24)29-15-9-22(6,26)19-18(30-19)17(27-13(5)23)11(3)8-14-16(15)12(4)21(25)28-14/h7-8,14-19,26H,4,9H2,1-3,5-6H3/b10-7+,11-8+/t14-,15+,16+,17-,18+,19+,22+/m1/s1

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Potential Energy
Epot(MMFF94)=80.3692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.458 g/mol  logS: -3.36666  SlogP: 1.7623  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131785  Sterimol/B1: 2.64503  Sterimol/B2: 3.12891  Sterimol/B3: 4.76381
  Sterimol/B4: 9.01725  Sterimol/L: 17.8032 
 
 Surface and Volume Properties
  Accessible surface: 633.829  Positive charged surface: 351.477  Negative charged surface: 282.352  Volume: 400.625
  Hydrophobic surface: 411.281  Hydrophilic surface: 222.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.