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NCID-ZINC01714645

 MMsINC code: MMs02340755
Type: Ionized
Formula: C7H9FO4-2
SMILES:   FCCC(C(C(=O)[O-])C(=O)[O-])C
InChI:   InChI=1/C7H11FO4/c1-4(2-3-8)5(6(9)10)7(11)12/h4-5H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=16.9013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.143 g/mol  logS: -1.10205  SlogP: -1.9019  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188041  Sterimol/B1: 2.06747  Sterimol/B2: 2.92261  Sterimol/B3: 3.39955
  Sterimol/B4: 5.87418  Sterimol/L: 10.0136 
 
 Surface and Volume Properties
  Accessible surface: 336.252  Positive charged surface: 152.736  Negative charged surface: 183.516  Volume: 149.5
  Hydrophobic surface: 133.061  Hydrophilic surface: 203.191
 
 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:


MMs02340754
NCID-ZINC01714645