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ACROSORGANICS-ZINC04283915

 MMsINC code: MMs00017950
Type: Neutral
Formula: C12H22O11
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1C(O)C(OCC1O)(O)CO
InChI:   InChI=1/C12H22O11/c13-1-5-6(16)7(17)8(18)11(22-5)23-9-4(15)2-21-12(20,3-14)10(9)19/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)=135.528 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: 0.17273  Sterimol/B1: 2.33359  Sterimol/B2: 3.49605  Sterimol/B3: 5.259
  Sterimol/B4: 6.21778  Sterimol/L: 13.2626 
 
 Surface and Volume Properties
  Accessible surface: 512.801  Positive charged surface: 410.54  Negative charged surface: 102.26  Volume: 278.125
  Hydrophobic surface: 198.617  Hydrophilic surface: 314.184
 
 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


MMs00017951
ACROSORGANICS-ZINC04283915