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ACROSORGANICS-ZINC04290191

 MMsINC code: MMs00018189
Type: Ionized
Formula: C8H9F3NO+
SMILES:   FC(F)(F)Oc1cc(ccc1)C[NH3+]
InChI:   InChI=1/C8H8F3NO/c9-8(10,11)13-7-3-1-2-6(4-7)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)=25.7909 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: 0.0682997  Sterimol/B1: 2.54478  Sterimol/B2: 2.74011  Sterimol/B3: 2.82004
  Sterimol/B4: 5.47984  Sterimol/L: 11.221 
 
 Surface and Volume Properties
  Accessible surface: 360.799  Positive charged surface: 196.959  Negative charged surface: 163.839  Volume: 157.25
  Hydrophobic surface: 165.49  Hydrophilic surface: 195.309
 
 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:


MMs00018188
ACROSORGANICS-ZINC04290191