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IBS-ZINC04073951

 MMsINC code: MMs01878521
Type: Neutral
Formula: C15H22O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1OC=CC2C1C(=CC2O)CO
InChI:   InChI=1/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=92.0127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.332 g/mol  logS: 0.80964  SlogP: -2.8015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967131  Sterimol/B1: 2.92213  Sterimol/B2: 3.08173  Sterimol/B3: 3.89684
  Sterimol/B4: 8.22499  Sterimol/L: 13.5788 
 
 Surface and Volume Properties
  Accessible surface: 536.895  Positive charged surface: 407.181  Negative charged surface: 129.714  Volume: 300
  Hydrophobic surface: 240.371  Hydrophilic surface: 296.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.