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IBS-ZINC02273232

 MMsINC code: MMs01820914
Type: Neutral
Formula: C14H15F7N2O2
SMILES:   Fc1ccc(cc1)CCNC(NC(OCC)=O)(C(F)(F)F)C(F)(F)F
InChI:   InChI=1/C14H15F7N2O2/c1-2-25-11(24)23-12(13(16,17)18,14(19,20)21)22-8-7-9-3-5-10(15)6-4-9/h3-6,22H,2,7-8H2,1H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.272 g/mol  logS: -4.28037  SlogP: 4.36457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087233  Sterimol/B1: 2.39825  Sterimol/B2: 3.35499  Sterimol/B3: 4.17832
  Sterimol/B4: 6.43827  Sterimol/L: 17.4134 
 
 Surface and Volume Properties
  Accessible surface: 562.411  Positive charged surface: 266.476  Negative charged surface: 295.934  Volume: 285.75
  Hydrophobic surface: 335.783  Hydrophilic surface: 226.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.