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ENAMINE-ZINC00971252

 MMsINC code: MMs01236943
Type: Neutral
Formula: C18H13F3N2O4
SMILES:   FC(F)(F)c1[nH]nc(c1-c1cc2OCCOc2cc1)-c1ccc(O)cc1O
InChI:   InChI=1/C18H13F3N2O4/c19-18(20,21)17-15(9-1-4-13-14(7-9)27-6-5-26-13)16(22-23-17)11-3-2-10(24)8-12(11)25/h1-4,7-8,24-25H,5-6H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.306 g/mol  logS: -5.37765  SlogP: 4.2564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125975  Sterimol/B1: 2.77685  Sterimol/B2: 4.54809  Sterimol/B3: 5.92212
  Sterimol/B4: 6.59578  Sterimol/L: 13.5364 
 
 Surface and Volume Properties
  Accessible surface: 561.087  Positive charged surface: 330.781  Negative charged surface: 230.306  Volume: 305.125
  Hydrophobic surface: 299.858  Hydrophilic surface: 261.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.