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PUBCHEM-ZINC02554007

 MMsINC code: MMs02900301
Type: Neutral
Formula: C9H10F3NO
SMILES:   FC(F)(F)c1ccc(cc1)C(O)CN
InChI:   InChI=1/C9H10F3NO/c10-9(11,12)7-3-1-6(2-4-7)8(14)5-13/h1-4,8,14H,5,13H2/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.179 g/mol  logS: -1.90381  SlogP: 2.1045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776449  Sterimol/B1: 2.43891  Sterimol/B2: 2.72259  Sterimol/B3: 3.60244
  Sterimol/B4: 4.88146  Sterimol/L: 12.0318 
 
 Surface and Volume Properties
  Accessible surface: 377.923  Positive charged surface: 184.594  Negative charged surface: 193.329  Volume: 171
  Hydrophobic surface: 171.842  Hydrophilic surface: 206.081
 
 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.