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CHEMBRIDGE-ZINC05005519

 MMsINC code: MMs00825081
Type: Ionized
Formula: C16H19FNO2+
SMILES:   Fc1cc(ccc1)C[NH2+]Cc1ccc(OC)cc1OC
InChI:   InChI=1/C16H18FNO2/c1-19-15-7-6-13(16(9-15)20-2)11-18-10-12-4-3-5-14(17)8-12/h3-9,18H,10-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.331 g/mol  logS: -3.26463  SlogP: 2.6393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766088  Sterimol/B1: 2.87124  Sterimol/B2: 4.25613  Sterimol/B3: 4.67027
  Sterimol/B4: 4.68964  Sterimol/L: 16.3193 
 
 Surface and Volume Properties
  Accessible surface: 529.736  Positive charged surface: 378.618  Negative charged surface: 151.118  Volume: 277.625
  Hydrophobic surface: 496.49  Hydrophilic surface: 33.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00825080
CHEMBRIDGE-ZINC05005519