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FRINTON-ZINC06130042

 MMsINC code: MMs01728190
Type: Ionized
Formula: C9H10O4-2
SMILES:   O=C([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)/p-2/b4-3+,7-5+/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=27.8513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.175 g/mol  logS: -1.52885  SlogP: -1.3752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919437  Sterimol/B1: 2.1267  Sterimol/B2: 2.96284  Sterimol/B3: 4.61807
  Sterimol/B4: 5.17954  Sterimol/L: 12.4402 
 
 Surface and Volume Properties
  Accessible surface: 396.734  Positive charged surface: 188.232  Negative charged surface: 208.502  Volume: 172.75
  Hydrophobic surface: 193.482  Hydrophilic surface: 203.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs01728189
FRINTON-ZINC06130042