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NCID-ZINC05431609

 MMsINC code: MMs02461087
Type: Neutral
Formula: C19H28O14
SMILES:   O1C(COC(OCC)=O)C(OC(OCC)=O)C(OC(OCC)=O)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C19H28O14/c1-6-25-17(22)28-9-12-13(32-18(23)26-7-2)14(33-19(24)27-8-3)15(29-10(4)20)16(31-12)30-11(5)21/h12-16H,6-9H2,1-5H3/t12-,13-,14-,15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=51.8492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.419 g/mol  logS: -3.03041  SlogP: 1.4626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218873  Sterimol/B1: 2.39499  Sterimol/B2: 4.48591  Sterimol/B3: 6.66477
  Sterimol/B4: 11.3407  Sterimol/L: 17.3209 
 
 Surface and Volume Properties
  Accessible surface: 793.678  Positive charged surface: 542.214  Negative charged surface: 251.464  Volume: 417.375
  Hydrophobic surface: 532.06  Hydrophilic surface: 261.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.