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CHEMBLOCK-ZINC04402232

 MMsINC code: MMs00550343
Type: Neutral
Formula: C9H12F5NO3
SMILES:   FC(F)(C(=O)NC(CCCC)C(O)=O)C(F)(F)F
InChI:   InChI=1/C9H12F5NO3/c1-2-3-4-5(6(16)17)15-7(18)8(10,11)9(12,13)14/h5H,2-4H2,1H3,(H,15,18)(H,16,17)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=51.1029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.189 g/mol  logS: -3.1047  SlogP: 2.7834  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0917179  Sterimol/B1: 2.23549  Sterimol/B2: 2.78063  Sterimol/B3: 3.168
  Sterimol/B4: 7.86339  Sterimol/L: 12.5268 
 
 Surface and Volume Properties
  Accessible surface: 452.953  Positive charged surface: 204.574  Negative charged surface: 248.378  Volume: 207.25
  Hydrophobic surface: 156.206  Hydrophilic surface: 296.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00550344
CHEMBLOCK-ZINC04402232