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FRINTON-ZINC06130042

 MMsINC code: MMs01728189
Type: Neutral
Formula: C9H12O4
SMILES:   OC(=O)C(\C=C\C=C(\C(O)=O)/C)C
InChI:   InChI=1/C9H12O4/c1-6(8(10)11)4-3-5-7(2)9(12)13/h3-6H,1-2H3,(H,10,11)(H,12,13)/b4-3+,7-5+/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=17.3649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.191 g/mol  logS: -1.00795  SlogP: 1.2942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968823  Sterimol/B1: 2.35288  Sterimol/B2: 3.53208  Sterimol/B3: 3.65046
  Sterimol/B4: 5.03116  Sterimol/L: 13.2042 
 
 Surface and Volume Properties
  Accessible surface: 402.86  Positive charged surface: 237.625  Negative charged surface: 165.236  Volume: 177.125
  Hydrophobic surface: 191.736  Hydrophilic surface: 211.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01728190
FRINTON-ZINC06130042