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NCID-ZINC01675550

 MMsINC code: MMs02310894
Type: Neutral
Formula: C8H12F3NO
SMILES:   FC(F)(F)C(=O)CC1NCCCC1
InChI:   InChI=1/C8H12F3NO/c9-8(10,11)7(13)5-6-3-1-2-4-12-6/h6,12H,1-5H2/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.184 g/mol  logS: -1.40789  SlogP: 2.0699  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0964859  Sterimol/B1: 2.56488  Sterimol/B2: 2.85117  Sterimol/B3: 3.2739
  Sterimol/B4: 4.78445  Sterimol/L: 11.3141 
 
 Surface and Volume Properties
  Accessible surface: 362.708  Positive charged surface: 207.032  Negative charged surface: 155.676  Volume: 165
  Hydrophobic surface: 211.807  Hydrophilic surface: 150.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02310895
NCID-ZINC01675550