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NCID-ZINC05081958

 MMsINC code: MMs02437879
Type: Neutral
Formula: C20H24O7
SMILES:   O1C2C(C(=C)C1=O)C(OC(=O)\C(=C\CO)\CO)CC1(OC1)C1C2C(=CC1)C
InChI:   InChI=1/C20H24O7/c1-10-3-4-13-15(10)17-16(11(2)18(23)27-17)14(7-20(13)9-25-20)26-19(24)12(8-22)5-6-21/h3,5,13-17,21-22H,2,4,6-9H2,1H3/b12-5-/t13-,14+,15+,16+,17+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=94.8135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.405 g/mol  logS: -2.27023  SlogP: 0.6621  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16367  Sterimol/B1: 2.5324  Sterimol/B2: 4.19824  Sterimol/B3: 5.52395
  Sterimol/B4: 7.06846  Sterimol/L: 13.8942 
 
 Surface and Volume Properties
  Accessible surface: 578.14  Positive charged surface: 355.293  Negative charged surface: 222.848  Volume: 350.125
  Hydrophobic surface: 330.325  Hydrophilic surface: 247.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.