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PUBCHEM-ZINC01999470

 MMsINC code: MMs02841864
Type: Ionized
Formula: C12H19FNO+
SMILES:   Fc1ccccc1C(O)C[NH2+]C(C)(C)C
InChI:   InChI=1/C12H18FNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.288 g/mol  logS: -2.17506  SlogP: 1.3165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125652  Sterimol/B1: 2.20944  Sterimol/B2: 2.70961  Sterimol/B3: 4.78317
  Sterimol/B4: 4.90679  Sterimol/L: 13.64 
 
 Surface and Volume Properties
  Accessible surface: 444.185  Positive charged surface: 292.266  Negative charged surface: 151.918  Volume: 224
  Hydrophobic surface: 349.34  Hydrophilic surface: 94.845
 
 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:


MMs02841863
PUBCHEM-ZINC01999470