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NCID-ZINC04792450

 MMsINC code: MMs02406773
Type: Neutral
Formula: C16H22O12
SMILES:   O(C(C(OC(=O)C)C(OC(=O)C)COC(=O)C)C(OC(=O)C)C(O)=O)C(=O)C
InChI:   InChI=1/C16H22O12/c1-7(17)24-6-12(25-8(2)18)13(26-9(3)19)14(27-10(4)20)15(16(22)23)28-11(5)21/h12-15H,6H2,1-5H3,(H,22,23)/t12-,13-,14+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=57.4448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.34 g/mol  logS: -1.66403  SlogP: -0.6391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231213  Sterimol/B1: 4.28065  Sterimol/B2: 4.68473  Sterimol/B3: 4.90711
  Sterimol/B4: 7.22695  Sterimol/L: 14.7126 
 
 Surface and Volume Properties
  Accessible surface: 647.827  Positive charged surface: 378.739  Negative charged surface: 269.088  Volume: 347.375
  Hydrophobic surface: 453.1  Hydrophilic surface: 194.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02406774
NCID-ZINC04792450