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PUBCHEM-ZINC02012302

 MMsINC code: MMs02850028
Type: Neutral
Formula: C6H12O4
SMILES:   O(C(C(=O)C(O)O)C)CC
InChI:   InChI=1/C6H12O4/c1-3-10-4(2)5(7)6(8)9/h4,6,8-9H,3H2,1-2H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.158 g/mol  logS: -0.1946  SlogP: -0.7088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121381  Sterimol/B1: 2.46744  Sterimol/B2: 3.28293  Sterimol/B3: 3.39117
  Sterimol/B4: 4.60728  Sterimol/L: 11.35 
 
 Surface and Volume Properties
  Accessible surface: 347.77  Positive charged surface: 232.71  Negative charged surface: 115.06  Volume: 143
  Hydrophobic surface: 166.869  Hydrophilic surface: 180.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.