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PUBCHEM-ZINC03680037

 MMsINC code: MMs03040694
Type: Ionized
Formula: C13H18F3N2O+
SMILES:   FC(F)(F)c1ccccc1C(O)CN1CC[NH2+]CC1
InChI:   InChI=1/C13H17F3N2O/c14-13(15,16)11-4-2-1-3-10(11)12(19)9-18-7-5-17-6-8-18/h1-4,12,17,19H,5-9H2/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.294 g/mol  logS: -2.00173  SlogP: 1.0248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812783  Sterimol/B1: 2.45373  Sterimol/B2: 3.3498  Sterimol/B3: 3.71129
  Sterimol/B4: 6.26993  Sterimol/L: 14.0909 
 
 Surface and Volume Properties
  Accessible surface: 468.758  Positive charged surface: 305.306  Negative charged surface: 163.451  Volume: 248.375
  Hydrophobic surface: 299.02  Hydrophilic surface: 169.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03040693
PUBCHEM-ZINC03680037