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PUBCHEM-ZINC04975830

 MMsINC code: MMs03186942
Type: Neutral
Formula: C8H12O4
SMILES:   O(CCCC)C(=O)\C=C\C(O)=O
InChI:   InChI=1/C8H12O4/c1-2-3-6-12-8(11)5-4-7(9)10/h4-5H,2-3,6H2,1H3,(H,9,10)/b5-4+

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Potential Energy
Epot(MMFF94)=-0.727557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -1.54457  SlogP: 0.9705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185684  Sterimol/B1: 2.3753  Sterimol/B2: 2.37547  Sterimol/B3: 2.87417
  Sterimol/B4: 3.85947  Sterimol/L: 15.4973 
 
 Surface and Volume Properties
  Accessible surface: 400.589  Positive charged surface: 252.432  Negative charged surface: 148.158  Volume: 166.5
  Hydrophobic surface: 231.553  Hydrophilic surface: 169.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03186943
PUBCHEM-ZINC04975830