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ENAMINE-ZINC03199458

MMsINC code: MMs01303811

Type: Neutral
Formula: C11H8F3NO2
SMILES:   FC(F)(F)C(C(O)=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C11H8F3NO2/c12-11(13,14)9(10(16)17)7-5-15-8-4-2-1-3-6(7)8/h1-5,9,15H,(H,16,17)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=30.2415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.184 g/mol  logS: -2.6632  SlogP: 3.3183  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135146  Sterimol/B1: 2.47106  Sterimol/B2: 3.57783  Sterimol/B3: 4.07634
  Sterimol/B4: 5.8788  Sterimol/L: 11.8013 
 
 Surface and Volume Properties
  Accessible surface: 402.541  Positive charged surface: 174.983  Negative charged surface: 223.118  Volume: 190.625
  Hydrophobic surface: 189.611  Hydrophilic surface: 212.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01303812
ENAMINE-ZINC03199458