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CHEMBLOCK-ZINC00140731

 MMsINC code: MMs00501532
Type: Ionized
Formula: C12H14F3N2O+
SMILES:   FC(F)(F)Oc1cc2c([nH]c(C)c2CC[NH3+])cc1
InChI:   InChI=1/C12H13F3N2O/c1-7-9(4-5-16)10-6-8(18-12(13,14)15)2-3-11(10)17-7/h2-3,6,17H,4-5,16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.251 g/mol  logS: -2.8795  SlogP: 2.57919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04463  Sterimol/B1: 2.57223  Sterimol/B2: 2.664  Sterimol/B3: 3.02236
  Sterimol/B4: 6.84645  Sterimol/L: 12.6824 
 
 Surface and Volume Properties
  Accessible surface: 461.285  Positive charged surface: 263.594  Negative charged surface: 192.724  Volume: 226
  Hydrophobic surface: 237.343  Hydrophilic surface: 223.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00501531
CHEMBLOCK-ZINC00140731