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ENAMINE-ZINC01458148

 MMsINC code: MMs01240490
Type: Neutral
Formula: C8H12F3NO
SMILES:   FC(F)(F)C1CCCCC1C(=O)N
InChI:   InChI=1/C8H12F3NO/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h5-6H,1-4H2,(H2,12,13)/t5-,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.184 g/mol  logS: -2.36772  SlogP: 2.2603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.343303  Sterimol/B1: 2.7585  Sterimol/B2: 3.16629  Sterimol/B3: 3.56445
  Sterimol/B4: 5.61033  Sterimol/L: 8.53179 
 
 Surface and Volume Properties
  Accessible surface: 333.28  Positive charged surface: 199.165  Negative charged surface: 134.115  Volume: 158
  Hydrophobic surface: 173.384  Hydrophilic surface: 159.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.