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NCID-ZINC01675550

 MMsINC code: MMs02310895
Type: Ionized
Formula: C8H13F3NO+
SMILES:   FC(F)(F)C(=O)CC1[NH2+]CCCC1
InChI:   InChI=1/C8H12F3NO/c9-8(10,11)7(13)5-6-3-1-2-4-12-6/h6,12H,1-5H2/p+1/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.192 g/mol  logS: -1.3835  SlogP: 1.0437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0996657  Sterimol/B1: 2.58069  Sterimol/B2: 2.83415  Sterimol/B3: 3.16592
  Sterimol/B4: 4.8827  Sterimol/L: 11.4344 
 
 Surface and Volume Properties
  Accessible surface: 366.392  Positive charged surface: 221.719  Negative charged surface: 144.672  Volume: 166.375
  Hydrophobic surface: 204.975  Hydrophilic surface: 161.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs02310894
NCID-ZINC01675550