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PUBCHEM-ZINC05412724

 MMsINC code: MMs03260955
Type: Neutral
Formula: C20H24O8
SMILES:   O1C2C1(C)C1(O)C(C3(OC3)CC(OC(=O)\C(=C/C)\C)C3C1OC(=O)C3=C)C2
O
InChI:   InChI=1/C20H24O8/c1-5-8(2)16(22)26-10-6-19(7-25-19)13-12(21)15-18(4,28-15)20(13,24)14-11(10)9(3)17(23)27-14/h5,10-15,21,24H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14-,15-,18-,19-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=134.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.404 g/mol  logS: -2.74247  SlogP: 0.0142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143452  Sterimol/B1: 3.21999  Sterimol/B2: 3.70454  Sterimol/B3: 4.81806
  Sterimol/B4: 7.56619  Sterimol/L: 14.9782 
 
 Surface and Volume Properties
  Accessible surface: 569.559  Positive charged surface: 330.534  Negative charged surface: 239.025  Volume: 351.5
  Hydrophobic surface: 378.212  Hydrophilic surface: 191.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.