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PUBCHEM-ZINC05178463

 MMsINC code: MMs03220889
Type: Neutral
Formula: C8H12O4
SMILES:   OC(=O)CC\C=C\CCC(O)=O
InChI:   InChI=1/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-2H,3-6H2,(H,9,10)(H,11,12)/b2-1+

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Potential Energy
Epot(MMFF94)=-7.68497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -0.24262  SlogP: 1.2722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571804  Sterimol/B1: 2.4168  Sterimol/B2: 2.85157  Sterimol/B3: 3.15201
  Sterimol/B4: 3.91304  Sterimol/L: 14.3155 
 
 Surface and Volume Properties
  Accessible surface: 391.216  Positive charged surface: 250.881  Negative charged surface: 140.335  Volume: 165.125
  Hydrophobic surface: 175.855  Hydrophilic surface: 215.361
 
 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


MMs03220890
PUBCHEM-ZINC05178463