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PUBCHEM-ZINC05447576

 MMsINC code: MMs03272428
Type: Neutral
Formula: C7H10O4
SMILES:   OC(=O)/C(=C(\C(O)=O)/C)/CC
InChI:   InChI=1/C7H10O4/c1-3-5(7(10)11)4(2)6(8)9/h3H2,1-2H3,(H,8,9)(H,10,11)/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: -0.63716  SlogP: 0.8821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120988  Sterimol/B1: 2.12072  Sterimol/B2: 2.39257  Sterimol/B3: 3.36587
  Sterimol/B4: 6.02303  Sterimol/L: 9.04067 
 
 Surface and Volume Properties
  Accessible surface: 326.186  Positive charged surface: 209.017  Negative charged surface: 117.17  Volume: 145
  Hydrophobic surface: 148.494  Hydrophilic surface: 177.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03272429
PUBCHEM-ZINC05447576