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PUBCHEM-ZINC06202168

 MMsINC code: MMs03609725
Type: Neutral
Formula: C12H20O6
SMILES:   O1C2(OC3C(OC(OC3)(C)C)C2O)COC1(C)C
InChI:   InChI=1/C12H20O6/c1-10(2)14-5-7-8(17-10)9(13)12(16-7)6-15-11(3,4)18-12/h7-9,13H,5-6H2,1-4H3/t7-,8+,9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.286 g/mol  logS: -2.02444  SlogP: 0.3768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171302  Sterimol/B1: 3.49198  Sterimol/B2: 4.29502  Sterimol/B3: 4.32208
  Sterimol/B4: 4.36126  Sterimol/L: 13.0163 
 
 Surface and Volume Properties
  Accessible surface: 461.444  Positive charged surface: 345.234  Negative charged surface: 116.21  Volume: 239
  Hydrophobic surface: 311.936  Hydrophilic surface: 149.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03609726
PUBCHEM-ZINC06202168