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CHEMBLOCK-ZINC04619292

 MMsINC code: MMs00562684
Type: Neutral
Formula: C18H18F3N3O4
SMILES:   FC(F)(F)C(Nc1ncc(cc1)C)(NC(=O)COc1ccccc1)C(OC)=O
InChI:   InChI=1/C18H18F3N3O4/c1-12-8-9-14(22-10-12)23-17(16(26)27-2,18(19,20)21)24-15(25)11-28-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,22,23)(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.353 g/mol  logS: -3.95934  SlogP: 2.84862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131961  Sterimol/B1: 2.2983  Sterimol/B2: 3.85198  Sterimol/B3: 5.40164
  Sterimol/B4: 9.12878  Sterimol/L: 16.0191 
 
 Surface and Volume Properties
  Accessible surface: 634.713  Positive charged surface: 374.917  Negative charged surface: 259.796  Volume: 336.125
  Hydrophobic surface: 470.458  Hydrophilic surface: 164.255
 
 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.