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PUBCHEM-ZINC03696223

 MMsINC code: MMs03046282
Type: Ionized
Formula: C15H14F2NO+
SMILES:   Fc1ccc(F)cc1C1[NH2+]CCc2c1ccc(O)c2
InChI:   InChI=1/C15H13F2NO/c16-10-1-4-14(17)13(8-10)15-12-3-2-11(19)7-9(12)5-6-18-15/h1-4,7-8,15,18-19H,5-6H2/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.279 g/mol  logS: -3.28077  SlogP: 1.97477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15988  Sterimol/B1: 2.52143  Sterimol/B2: 3.10517  Sterimol/B3: 4.79781
  Sterimol/B4: 7.4912  Sterimol/L: 12.6092 
 
 Surface and Volume Properties
  Accessible surface: 459.891  Positive charged surface: 275.932  Negative charged surface: 183.959  Volume: 241.75
  Hydrophobic surface: 375.925  Hydrophilic surface: 83.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03046281
PUBCHEM-ZINC03696223