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SIAL-ZINC04556590

 MMsINC code: MMs03922690
Type: Neutral
Formula: C12H22O11
SMILES:   O1C(CO)C(O)C(O)C(O)C1OCC(O)C(O)C(O)C(O)C=O
InChI:   InChI=1/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9+,10-,11+,12-/m1/s1

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Potential Energy
Epot(MMFF94)=128.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.297 g/mol  logS: 1.68238  SlogP: -5.5546  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0913796  Sterimol/B1: 2.94431  Sterimol/B2: 3.0695  Sterimol/B3: 4.0251
  Sterimol/B4: 7.38858  Sterimol/L: 15.3981 
 
 Surface and Volume Properties
  Accessible surface: 545.72  Positive charged surface: 390.434  Negative charged surface: 155.287  Volume: 284.25
  Hydrophobic surface: 189.092  Hydrophilic surface: 356.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.