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CHEMBLOCK-ZINC03154979

 MMsINC code: MMs00537241
Type: Neutral
Formula: C10H12ClF6NO3
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)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=53.1237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.651 g/mol  logS: -4.24963  SlogP: 4.1079  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0759735  Sterimol/B1: 2.07792  Sterimol/B2: 2.94358  Sterimol/B3: 3.06905
  Sterimol/B4: 8.56751  Sterimol/L: 14.226 
 
 Surface and Volume Properties
  Accessible surface: 501.656  Positive charged surface: 198.146  Negative charged surface: 303.511  Volume: 243.375
  Hydrophobic surface: 156.026  Hydrophilic surface: 345.63
 
 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


MMs00537242
CHEMBLOCK-ZINC03154979