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PUBCHEM-ZINC05763826

 MMsINC code: MMs03377188
Type: Neutral
Formula: C12H22O9
SMILES:   O1C(OC2OC(CC(O)C2O)C)(CO)C(O)C(O)C1CO
InChI:   InChI=1/C12H22O9/c1-5-2-6(15)8(16)11(19-5)21-12(4-14)10(18)9(17)7(3-13)20-12/h5-11,13-18H,2-4H2,1H3/t5-,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)=125.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.299 g/mol  logS: 0.43343  SlogP: -3.3388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317116  Sterimol/B1: 2.7253  Sterimol/B2: 4.56324  Sterimol/B3: 4.75853
  Sterimol/B4: 6.94998  Sterimol/L: 11.6312 
 
 Surface and Volume Properties
  Accessible surface: 501  Positive charged surface: 394.995  Negative charged surface: 106.005  Volume: 266.5
  Hydrophobic surface: 219.222  Hydrophilic surface: 281.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs03377189
PUBCHEM-ZINC05763826