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PUBCHEM-ZINC03652727

 MMsINC code: MMs03034589
Type: Neutral
Formula: C5H10O4
SMILES:   OC(C(O)C=O)C(O)C
InChI:   InChI=1/C5H10O4/c1-3(7)5(9)4(8)2-6/h2-5,7-9H,1H3/t3-,4-,5+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.131 g/mol  logS: 0.65732  SlogP: -1.7121  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.207804  Sterimol/B1: 2.44697  Sterimol/B2: 3.14737  Sterimol/B3: 3.51462
  Sterimol/B4: 3.85974  Sterimol/L: 9.96095 
 
 Surface and Volume Properties
  Accessible surface: 299.187  Positive charged surface: 194.991  Negative charged surface: 104.196  Volume: 124.375
  Hydrophobic surface: 109.241  Hydrophilic surface: 189.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.