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PUBCHEM-ZINC02044396

 MMsINC code: MMs02864371
Type: Ionized
Formula: C12H21F3NO+
SMILES:   FC(F)(F)C(=O)C(CC1CC[NH2+]CC1)CCC
InChI:   InChI=1/C12H20F3NO/c1-2-3-10(11(17)12(13,14)15)8-9-4-6-16-7-5-9/h9-10,16H,2-8H2,1H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.3 g/mol  logS: -2.69204  SlogP: 2.3175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121343  Sterimol/B1: 2.76041  Sterimol/B2: 3.14077  Sterimol/B3: 4.57797
  Sterimol/B4: 5.79419  Sterimol/L: 13.6818 
 
 Surface and Volume Properties
  Accessible surface: 458.478  Positive charged surface: 316.914  Negative charged surface: 141.564  Volume: 236.875
  Hydrophobic surface: 274.255  Hydrophilic surface: 184.223
 
 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:


MMs02864370
PUBCHEM-ZINC02044396