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IBS-ZINC02345583

 MMsINC code: MMs01838658
Type: Neutral
Formula: C18H16F3NO4
SMILES:   FC(F)(F)C(O)(C(OCC)=O)c1ccc(\N=C\c2ccccc2O)cc1
InChI:   InChI=1/C18H16F3NO4/c1-2-26-16(24)17(25,18(19,20)21)13-7-9-14(10-8-13)22-11-12-5-3-4-6-15(12)23/h3-11,23,25H,2H2,1H3/b22-11+/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.323 g/mol  logS: -4.53706  SlogP: 4.1872  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0494035  Sterimol/B1: 2.47898  Sterimol/B2: 2.6939  Sterimol/B3: 5.02324
  Sterimol/B4: 6.1559  Sterimol/L: 18.9218 
 
 Surface and Volume Properties
  Accessible surface: 601.266  Positive charged surface: 323.823  Negative charged surface: 277.443  Volume: 316
  Hydrophobic surface: 390.639  Hydrophilic surface: 210.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.