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CHEMBLOCK-ZINC03154979

 MMsINC code: MMs00537242
Type: Ionized
Formula: C10H11ClF6NO3-
SMILES:   ClC(F)(F)C(F)(F)C(F)(F)C(=O)NC(CCCC)C(=O)[O-]
InChI:   InChI=1/C10H12ClF6NO3/c1-2-3-4-5(6(19)20)18-7(21)8(12,13)9(14,15)10(11,16)17/h5H,2-4H2,1H3,(H,18,21)(H,19,20)/p-1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=48.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.643 g/mol  logS: -4.51008  SlogP: 2.7732  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0779483  Sterimol/B1: 2.14364  Sterimol/B2: 2.96354  Sterimol/B3: 3.1031
  Sterimol/B4: 8.02069  Sterimol/L: 14.5872 
 
 Surface and Volume Properties
  Accessible surface: 495.848  Positive charged surface: 173.971  Negative charged surface: 321.877  Volume: 240
  Hydrophobic surface: 156.202  Hydrophilic surface: 339.646
 
 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:


MMs00537241
CHEMBLOCK-ZINC03154979