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NCID-ZINC05339363

 MMsINC code: MMs02452412
Type: Neutral
Formula: C19H28O12
SMILES:   O1C(C(OC(=O)C)COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OCC
InChI:   InChI=1/C19H28O12/c1-7-25-19-18(30-13(6)24)17(29-12(5)23)16(28-11(4)22)15(31-19)14(27-10(3)21)8-26-9(2)20/h14-19H,7-8H2,1-6H3/t14-,15+,16-,17-,18+,19+/m1/s1

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Potential Energy
Epot(MMFF94)=77.3941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.421 g/mol  logS: -2.31025  SlogP: 0.0377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14974  Sterimol/B1: 2.40819  Sterimol/B2: 2.73397  Sterimol/B3: 5.45975
  Sterimol/B4: 10.7305  Sterimol/L: 16.4618 
 
 Surface and Volume Properties
  Accessible surface: 712.34  Positive charged surface: 459.005  Negative charged surface: 253.335  Volume: 398.875
  Hydrophobic surface: 543.225  Hydrophilic surface: 169.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.