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ALFAAESAR-ZINC05224172

 MMsINC code: MMs00025299
Type: Neutral
Formula: C12H22O11
SMILES:   O1C(OC2OC(CO)C(O)C(O)C2O)(CO)C(O)C(O)C1CO
InChI:   InChI=1/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.297 g/mol  logS: 1.36749  SlogP: -5.3956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277226  Sterimol/B1: 2.39317  Sterimol/B2: 4.00611  Sterimol/B3: 4.84181
  Sterimol/B4: 7.46336  Sterimol/L: 12.2486 
 
 Surface and Volume Properties
  Accessible surface: 511.423  Positive charged surface: 407.956  Negative charged surface: 103.466  Volume: 280.75
  Hydrophobic surface: 185.114  Hydrophilic surface: 326.309
 
 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


MMs00025300
ALFAAESAR-ZINC05224172