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NCID-ZINC05601961

 MMsINC code: MMs02479512
Type: Neutral
Formula: C20H28O8
SMILES:   O1C(CCC(=O)CCC(OC(CCC(=O)CCC1=O)CC(=O)C)=O)CC(=O)C
InChI:   InChI=1/C20H28O8/c1-13(21)11-17-7-3-15(23)6-10-20(26)28-18(12-14(2)22)8-4-16(24)5-9-19(25)27-17/h17-18H,3-12H2,1-2H3/t17-,18+

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Potential Energy
Epot(MMFF94)=112.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.436 g/mol  logS: -1.35474  SlogP: 2.0408  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162147  Sterimol/B1: 2.14519  Sterimol/B2: 4.21441  Sterimol/B3: 6.79548
  Sterimol/B4: 7.66314  Sterimol/L: 15.2982 
 
 Surface and Volume Properties
  Accessible surface: 612.762  Positive charged surface: 381.746  Negative charged surface: 231.016  Volume: 370.125
  Hydrophobic surface: 457.353  Hydrophilic surface: 155.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.