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PUBCHEM-ZINC03870050

 MMsINC code: MMs03079191
Type: Neutral
Formula: C6H12O4
SMILES:   OC(C(CO)(C)C)C(O)=O
InChI:   InChI=1/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.158 g/mol  logS: 0.21339  SlogP: -0.5496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330662  Sterimol/B1: 1.969  Sterimol/B2: 3.38839  Sterimol/B3: 3.50742
  Sterimol/B4: 5.36471  Sterimol/L: 9.66858 
 
 Surface and Volume Properties
  Accessible surface: 314.414  Positive charged surface: 213.987  Negative charged surface: 100.427  Volume: 138.25
  Hydrophobic surface: 120.866  Hydrophilic surface: 193.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03079192
PUBCHEM-ZINC03870050