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NCID-ZINC01563894

 MMsINC code: MMs02225637
Type: Neutral
Formula: C4H5F2NO4
SMILES:   FC(F)(C(N)C(O)=O)C(O)=O
InChI:   InChI=1/C4H5F2NO4/c5-4(6,3(10)11)1(7)2(8)9/h1H,7H2,(H,8,9)(H,10,11)/t1-/m1/s1

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Potential Energy
Epot(MMFF94)=49.8143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.083 g/mol  logS: 0.02308  SlogP: -0.4619  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136164  Sterimol/B1: 2.54411  Sterimol/B2: 3.44486  Sterimol/B3: 3.67505
  Sterimol/B4: 3.67663  Sterimol/L: 9.72058 
 
 Surface and Volume Properties
  Accessible surface: 293.756  Positive charged surface: 140.838  Negative charged surface: 152.918  Volume: 116.375
  Hydrophobic surface: 16.1178  Hydrophilic surface: 277.6382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02225638
NCID-ZINC01563894