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PUBCHEM-ZINC00902222

 MMsINC code: MMs02742348
Type: Neutral
Formula: C5H10O5
SMILES:   OC(C(O)CO)C(=O)CO
InChI:   InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.13 g/mol  logS: 0.88827  SlogP: -2.7381  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134253  Sterimol/B1: 2.57299  Sterimol/B2: 2.84804  Sterimol/B3: 3.581
  Sterimol/B4: 3.96581  Sterimol/L: 10.9214 
 
 Surface and Volume Properties
  Accessible surface: 318.659  Positive charged surface: 218.568  Negative charged surface: 100.092  Volume: 127.625
  Hydrophobic surface: 107.66  Hydrophilic surface: 210.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.