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AURORAFEINCHEMIE-ZINC02552077

 MMsINC code: MMs00454481
Type: Neutral
Formula: C14H14F3NO3
SMILES:   FC(F)(F)C1=CC(=O)N(c2c1cc(OC)c(OC)c2)CC
InChI:   InChI=1/C14H14F3NO3/c1-4-18-10-7-12(21-3)11(20-2)5-8(10)9(6-13(18)19)14(15,16)17/h5-7H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.264 g/mol  logS: -3.62975  SlogP: 3.4359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653524  Sterimol/B1: 2.06681  Sterimol/B2: 3.59802  Sterimol/B3: 5.64911
  Sterimol/B4: 6.60569  Sterimol/L: 12.4385 
 
 Surface and Volume Properties
  Accessible surface: 476.563  Positive charged surface: 294.054  Negative charged surface: 182.509  Volume: 252.25
  Hydrophobic surface: 310.642  Hydrophilic surface: 165.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.