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CHEMBLOCK-ZINC03159387

 MMsINC code: MMs00537301
Type: Ionized
Formula: C7H5F7NO3-
SMILES:   FC(F)(C(F)(F)C(F)(F)F)C(=O)NC(C(=O)[O-])C
InChI:   InChI=1/C7H6F7NO3/c1-2(3(16)17)15-4(18)5(8,9)6(10,11)7(12,13)14/h2H,1H3,(H,15,18)(H,16,17)/p-1/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=46.6705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.107 g/mol  logS: -2.83628  SlogP: 1.3336  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0882938  Sterimol/B1: 2.44258  Sterimol/B2: 2.61738  Sterimol/B3: 3.43622
  Sterimol/B4: 5.13086  Sterimol/L: 12.4268 
 
 Surface and Volume Properties
  Accessible surface: 388.56  Positive charged surface: 98.8777  Negative charged surface: 289.683  Volume: 174.625
  Hydrophobic surface: 67.0796  Hydrophilic surface: 321.4804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs00537300
CHEMBLOCK-ZINC03159387