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PUBCHEM-ZINC03623484

 MMsINC code: MMs03025044
Type: Neutral
Formula: C7H12O5
SMILES:   OC(CC(O)=O)(CC(O)=O)CC
InChI:   InChI=1/C7H12O5/c1-2-7(12,3-5(8)9)4-6(10)11/h12H,2-4H2,1H3,(H,8,9)(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.168 g/mol  logS: 0.3275  SlogP: 0.0769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202638  Sterimol/B1: 2.46021  Sterimol/B2: 2.70077  Sterimol/B3: 3.32717
  Sterimol/B4: 5.69976  Sterimol/L: 11.524 
 
 Surface and Volume Properties
  Accessible surface: 344.873  Positive charged surface: 213.39  Negative charged surface: 131.483  Volume: 154.5
  Hydrophobic surface: 121.079  Hydrophilic surface: 223.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03025045
PUBCHEM-ZINC03623484