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ENAMINE-ZINC04206428

 MMsINC code: MMs01534208
Type: Ionized
Formula: C10H14F2NO2+
SMILES:   FC(F)Oc1ccc(cc1OC)CC[NH3+]
InChI:   InChI=1/C10H13F2NO2/c1-14-9-6-7(4-5-13)2-3-8(9)15-10(11)12/h2-3,6,10H,4-5,13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.223 g/mol  logS: -1.27151  SlogP: 1.50087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621768  Sterimol/B1: 2.24278  Sterimol/B2: 2.79638  Sterimol/B3: 2.94308
  Sterimol/B4: 7.25965  Sterimol/L: 13.0145 
 
 Surface and Volume Properties
  Accessible surface: 430.502  Positive charged surface: 318.473  Negative charged surface: 112.029  Volume: 199.375
  Hydrophobic surface: 259.346  Hydrophilic surface: 171.156
 
 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:


MMs01534207
ENAMINE-ZINC04206428