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PUBCHEM-ZINC06616585

 MMsINC code: MMs03821850
Type: Neutral
Formula: C21H20FN3O4
SMILES:   Fc1ccc(cc1)CNC(=O)C(NC(=O)c1cc(-n2cccc2)ccc1O)CO
InChI:   InChI=1/C21H20FN3O4/c22-15-5-3-14(4-6-15)12-23-21(29)18(13-26)24-20(28)17-11-16(7-8-19(17)27)25-9-1-2-10-25/h1-11,18,26-27H,12-13H2,(H,23,29)(H,24,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.406 g/mol  logS: -3.36306  SlogP: 1.9955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492597  Sterimol/B1: 2.50255  Sterimol/B2: 4.16375  Sterimol/B3: 4.49536
  Sterimol/B4: 9.1942  Sterimol/L: 19.6378 
 
 Surface and Volume Properties
  Accessible surface: 681.013  Positive charged surface: 368.854  Negative charged surface: 312.159  Volume: 363.125
  Hydrophobic surface: 487.625  Hydrophilic surface: 193.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.