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PUBCHEM-ZINC06490926

 MMsINC code: MMs03764572
Type: Neutral
Formula: C12H22O9
SMILES:   O1C(C)C(O)C(O)C(O)C1OC1C(O)C(O)C(OC1C)O
InChI:   InChI=1/C12H22O9/c1-3-5(13)6(14)9(17)12(20-3)21-10-4(2)19-11(18)8(16)7(10)15/h3-18H,1-2H3/t3-,4+,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)=117.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.299 g/mol  logS: 0.48322  SlogP: -3.342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191468  Sterimol/B1: 2.37968  Sterimol/B2: 3.61071  Sterimol/B3: 4.59149
  Sterimol/B4: 6.67539  Sterimol/L: 13.5465 
 
 Surface and Volume Properties
  Accessible surface: 503.185  Positive charged surface: 377.814  Negative charged surface: 125.372  Volume: 265.75
  Hydrophobic surface: 219.321  Hydrophilic surface: 283.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.