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NCID-ZINC01669183

 MMsINC code: MMs02305314
Type: Neutral
Formula: C8H12O4
SMILES:   OC(=O)C\C(=C\CCC)\C(O)=O
InChI:   InChI=1/C8H12O4/c1-2-3-4-6(8(11)12)5-7(9)10/h4H,2-3,5H2,1H3,(H,9,10)(H,11,12)/b6-4-

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Potential Energy
Epot(MMFF94)=8.40676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -1.3308  SlogP: 1.2722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132771  Sterimol/B1: 2.80934  Sterimol/B2: 2.98192  Sterimol/B3: 3.53998
  Sterimol/B4: 5.44347  Sterimol/L: 11.4774 
 
 Surface and Volume Properties
  Accessible surface: 376.245  Positive charged surface: 249.933  Negative charged surface: 126.313  Volume: 164.5
  Hydrophobic surface: 174.453  Hydrophilic surface: 201.792
 
 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


MMs02305315
NCID-ZINC01669183