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NCID-ZINC01621874

MMsINC code: MMs02269708

Type: Neutral
Formula: C6H8O5
SMILES:   O(C(=O)C(=O)CC(OC)=O)C
InChI:   InChI=1/C6H8O5/c1-10-5(8)3-4(7)6(9)11-2/h3H2,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=30.9945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.125 g/mol  logS: -0.62015  SlogP: -0.7084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0236175  Sterimol/B1: 2.37511  Sterimol/B2: 2.37558  Sterimol/B3: 3.14449
  Sterimol/B4: 3.18028  Sterimol/L: 13.1286 
 
 Surface and Volume Properties
  Accessible surface: 347.377  Positive charged surface: 256.999  Negative charged surface: 90.3785  Volume: 140.625
  Hydrophobic surface: 224.519  Hydrophilic surface: 122.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.