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NCID-ZINC01714645

 MMsINC code: MMs02340754
Type: Neutral
Formula: C7H11FO4
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)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=18.3191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.159 g/mol  logS: -0.58115  SlogP: 0.7675  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116101  Sterimol/B1: 2.18859  Sterimol/B2: 2.68811  Sterimol/B3: 3.08028
  Sterimol/B4: 5.90143  Sterimol/L: 10.4425 
 
 Surface and Volume Properties
  Accessible surface: 341.713  Positive charged surface: 210.238  Negative charged surface: 131.475  Volume: 151.75
  Hydrophobic surface: 126.047  Hydrophilic surface: 215.666
 
 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


MMs02340755
NCID-ZINC01714645