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PUBCHEM-ZINC05647143

 MMsINC code: MMs03334037
Type: Neutral
Formula: C10H11F3N2O2
SMILES:   FC(F)(F)C(NC(OCc1ccccc1)=O)N
InChI:   InChI=1/C10H11F3N2O2/c11-10(12,13)8(14)15-9(16)17-6-7-4-2-1-3-5-7/h1-5,8H,6,14H2,(H,15,16)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.204 g/mol  logS: -2.26291  SlogP: 2.4462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641939  Sterimol/B1: 2.67348  Sterimol/B2: 3.64272  Sterimol/B3: 3.76304
  Sterimol/B4: 4.23206  Sterimol/L: 14.6385 
 
 Surface and Volume Properties
  Accessible surface: 453.708  Positive charged surface: 221.771  Negative charged surface: 231.937  Volume: 204
  Hydrophobic surface: 232.689  Hydrophilic surface: 221.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.