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PUBCHEM-ZINC05112943

 MMsINC code: MMs03201374
Type: Ionized
Formula: C6H8O5-2
SMILES:   OC(CCC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C6H10O5/c7-4(3-6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.16404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.125 g/mol  logS: 0.13381  SlogP: -2.9826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756788  Sterimol/B1: 2.54214  Sterimol/B2: 2.79403  Sterimol/B3: 2.8331
  Sterimol/B4: 3.61716  Sterimol/L: 11.9876 
 
 Surface and Volume Properties
  Accessible surface: 325.92  Positive charged surface: 163.952  Negative charged surface: 161.968  Volume: 134.75
  Hydrophobic surface: 109.851  Hydrophilic surface: 216.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03201373
PUBCHEM-ZINC05112943