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ALFAAESAR-ZINC00165237

 MMsINC code: MMs00020577
Type: Ionized
Formula: C8H9F3NO+
SMILES:   FC(F)(F)Oc1ccccc1C[NH3+]
InChI:   InChI=1/C8H8F3NO/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H,5,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.16 g/mol  logS: -2.21474  SlogP: 2.0134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113102  Sterimol/B1: 2.45329  Sterimol/B2: 2.73505  Sterimol/B3: 2.93728
  Sterimol/B4: 7.25537  Sterimol/L: 9.89925 
 
 Surface and Volume Properties
  Accessible surface: 353.815  Positive charged surface: 192.769  Negative charged surface: 161.045  Volume: 158.625
  Hydrophobic surface: 176.179  Hydrophilic surface: 177.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00020576
ALFAAESAR-ZINC00165237