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PUBCHEM-ZINC05455052

 MMsINC code: MMs03274247
Type: Neutral
Formula: C9H16O6
SMILES:   O1C(CO)C(O)C2OC(OC12CO)(C)C
InChI:   InChI=1/C9H16O6/c1-8(2)14-7-6(12)5(3-10)13-9(7,4-11)15-8/h5-7,10-12H,3-4H2,1-2H3/t5-,6+,7-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.221 g/mol  logS: -0.47486  SlogP: -1.4215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187314  Sterimol/B1: 2.22852  Sterimol/B2: 3.11079  Sterimol/B3: 3.78548
  Sterimol/B4: 7.28605  Sterimol/L: 11.1489 
 
 Surface and Volume Properties
  Accessible surface: 401.237  Positive charged surface: 296.702  Negative charged surface: 104.535  Volume: 194.375
  Hydrophobic surface: 201.926  Hydrophilic surface: 199.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03274248
PUBCHEM-ZINC05455052