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ACDBLOCKS-ZINC04234948

 MMsINC code: MMs00002236
Type: Tautomer
Formula: C12H12F5N
SMILES:   FC(F)(C(F)(F)F)C1(NCCC1)c1ccccc1
InChI:   InChI=1/C12H12F5N/c13-11(14,12(15,16)17)10(7-4-8-18-10)9-5-2-1-3-6-9/h1-3,5-6,18H,4,7-8H2/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.225 g/mol  logS: -3.46409  SlogP: 4.6142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339234  Sterimol/B1: 3.41241  Sterimol/B2: 3.45166  Sterimol/B3: 4.00853
  Sterimol/B4: 5.97541  Sterimol/L: 10.9069 
 
 Surface and Volume Properties
  Accessible surface: 401.536  Positive charged surface: 200.876  Negative charged surface: 200.661  Volume: 210.625
  Hydrophobic surface: 270.412  Hydrophilic surface: 131.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs00002235
ACDBLOCKS-ZINC04234948