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NCID-ZINC01710873

 MMsINC code: MMs02338059
Type: Neutral
Formula: C5H8O5
SMILES:   OC(C(O)CO)C(=O)C=O
InChI:   InChI=1/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4-5,7,9-10H,2H2/t4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.114 g/mol  logS: 0.65318  SlogP: -2.5315  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162519  Sterimol/B1: 2.76016  Sterimol/B2: 3.01309  Sterimol/B3: 3.55142
  Sterimol/B4: 3.78523  Sterimol/L: 10.5924 
 
 Surface and Volume Properties
  Accessible surface: 309.953  Positive charged surface: 189.694  Negative charged surface: 120.259  Volume: 124.375
  Hydrophobic surface: 82.507  Hydrophilic surface: 227.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.