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PUBCHEM-ZINC05447566

MMsINC code: MMs03272419

Type: Neutral
Formula: C6H12O4
SMILES:   O(C(=O)C(CO)(CO)C)C
InChI:   InChI=1/C6H12O4/c1-6(3-7,4-8)5(9)10-2/h7-8H,3-4H2,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=17.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.158 g/mol  logS: 0.44812  SlogP: -0.8497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280004  Sterimol/B1: 2.28918  Sterimol/B2: 2.47808  Sterimol/B3: 4.55769
  Sterimol/B4: 5.6319  Sterimol/L: 10.325 
 
 Surface and Volume Properties
  Accessible surface: 337.477  Positive charged surface: 273.392  Negative charged surface: 64.0851  Volume: 140.125
  Hydrophobic surface: 205.831  Hydrophilic surface: 131.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.