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PUBCHEM-ZINC05998245

 MMsINC code: MMs03482270
Type: Neutral
Formula: C6H12O5
SMILES:   O1CC(O)C(O)C1(OC)CO
InChI:   InChI=1/C6H12O5/c1-10-6(3-7)5(9)4(8)2-11-6/h4-5,7-9H,2-3H2,1H3/t4-,5-,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.157 g/mol  logS: 0.527  SlogP: -1.9266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.392731  Sterimol/B1: 2.40935  Sterimol/B2: 2.89217  Sterimol/B3: 3.89093
  Sterimol/B4: 6.18123  Sterimol/L: 8.98784 
 
 Surface and Volume Properties
  Accessible surface: 329.03  Positive charged surface: 270.688  Negative charged surface: 58.3423  Volume: 144.625
  Hydrophobic surface: 176.236  Hydrophilic surface: 152.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03482271
PUBCHEM-ZINC05998245