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PUBCHEM-ZINC02002439

 MMsINC code: MMs02844236
Type: Ionized
Formula: C12H19FIN2O+
SMILES:   Ic1cc(cc(F)c1N)C(O)C[NH2+]C(C)(C)C
InChI:   InChI=1/C12H18FIN2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.199 g/mol  logS: -2.88746  SlogP: 1.5033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104038  Sterimol/B1: 3.58505  Sterimol/B2: 3.92329  Sterimol/B3: 4.19904
  Sterimol/B4: 5.68736  Sterimol/L: 14.3659 
 
 Surface and Volume Properties
  Accessible surface: 504.273  Positive charged surface: 294.555  Negative charged surface: 209.719  Volume: 265.375
  Hydrophobic surface: 358.042  Hydrophilic surface: 146.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02844235
PUBCHEM-ZINC02002439