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PUBCHEM-ZINC06932129

 MMsINC code: MMs03905913
Type: Neutral
Formula: C6H10O5
SMILES:   OC(C(O)C)C(=O)C=C(O)O
InChI:   InChI=1/C6H10O5/c1-3(7)6(11)4(8)2-5(9)10/h2-3,6-7,9-11H,1H3/t3-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.141 g/mol  logS: 0.31159  SlogP: -0.7454  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11566  Sterimol/B1: 2.52731  Sterimol/B2: 3.13097  Sterimol/B3: 3.66892
  Sterimol/B4: 4.02983  Sterimol/L: 10.9578 
 
 Surface and Volume Properties
  Accessible surface: 342.163  Positive charged surface: 224.681  Negative charged surface: 117.481  Volume: 141.375
  Hydrophobic surface: 123.475  Hydrophilic surface: 218.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.