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PUBCHEM-ZINC03244106

 MMsINC code: MMs03009360
Type: Neutral
Formula: C21H13F6N3O3
SMILES:   Fc1c(F)c(F)ccc1NC(=O)COC(=O)c1cccnc1Nc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C21H13F6N3O3/c22-14-6-7-15(18(24)17(14)23)30-16(31)10-33-20(32)13-5-2-8-28-19(13)29-12-4-1-3-11(9-12)21(25,26)27/h1-9H,10H2,(H,28,29)(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.341 g/mol  logS: -6.37797  SlogP: 5.3683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103115  Sterimol/B1: 2.26389  Sterimol/B2: 3.45515  Sterimol/B3: 5.55712
  Sterimol/B4: 6.07807  Sterimol/L: 20.9049 
 
 Surface and Volume Properties
  Accessible surface: 687.686  Positive charged surface: 322.657  Negative charged surface: 365.029  Volume: 364.25
  Hydrophobic surface: 490.224  Hydrophilic surface: 197.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.