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PUBCHEM-ZINC06360520

 MMsINC code: MMs03686217
Type: Neutral
Formula: C5H7F2NO3
SMILES:   FC(F)CC(N)C(=O)C(O)=O
InChI:   InChI=1/C5H7F2NO3/c6-3(7)1-2(8)4(9)5(10)11/h2-3H,1,8H2,(H,10,11)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=30.9004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.111 g/mol  logS: -0.33897  SlogP: 0.0425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139623  Sterimol/B1: 2.48896  Sterimol/B2: 2.61993  Sterimol/B3: 3.38902
  Sterimol/B4: 4.30916  Sterimol/L: 10.026 
 
 Surface and Volume Properties
  Accessible surface: 316.301  Positive charged surface: 159.587  Negative charged surface: 156.713  Volume: 128.375
  Hydrophobic surface: 54.9168  Hydrophilic surface: 261.3842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03686218
PUBCHEM-ZINC06360520