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NCID-ZINC04582407

 MMsINC code: MMs02391840
Type: Neutral
Formula: C12H20O6
SMILES:   O1C(OC2C3OC(OC3COC12CO)(C)C)(C)C
InChI:   InChI=1/C12H20O6/c1-10(2)15-7-5-14-12(6-13)9(8(7)16-10)17-11(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)=86.6497 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: 0.194409  Sterimol/B1: 2.7674  Sterimol/B2: 3.88725  Sterimol/B3: 4.00746
  Sterimol/B4: 7.06974  Sterimol/L: 12.1696 
 
 Surface and Volume Properties
  Accessible surface: 465.791  Positive charged surface: 328.646  Negative charged surface: 137.145  Volume: 240.625
  Hydrophobic surface: 288.876  Hydrophilic surface: 176.915
 
 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


MMs02391841
NCID-ZINC04582407