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NCID-ZINC05159734

 MMsINC code: MMs02445050
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-/m0/s1

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Potential Energy
Epot(MMFF94)=153 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: 0.372982  Sterimol/B1: 2.24637  Sterimol/B2: 5.69748  Sterimol/B3: 6.13248
  Sterimol/B4: 7.25178  Sterimol/L: 12.3513 
 
 Surface and Volume Properties
  Accessible surface: 577.739  Positive charged surface: 355.45  Negative charged surface: 222.289  Volume: 367.75
  Hydrophobic surface: 409.957  Hydrophilic surface: 167.782
 
 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.