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PUBCHEM-ZINC05830774

 MMsINC code: MMs03405477
Type: Neutral
Formula: C7H8O4
SMILES:   OC(=O)C(=O)\C=C\C(C=O)C
InChI:   InChI=1/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-5H,1H3,(H,10,11)/b3-2+/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=37.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.137 g/mol  logS: -0.53979  SlogP: 0.0313  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110825  Sterimol/B1: 2.2867  Sterimol/B2: 2.86065  Sterimol/B3: 3.69061
  Sterimol/B4: 5.13732  Sterimol/L: 11.5577 
 
 Surface and Volume Properties
  Accessible surface: 350.329  Positive charged surface: 193.937  Negative charged surface: 156.392  Volume: 143.125
  Hydrophobic surface: 122.081  Hydrophilic surface: 228.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03405478
PUBCHEM-ZINC05830774