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CHEMBRIDGE-ZINC04950215

 MMsINC code: MMs00813565
Type: Tautomer
Formula: C21H19FN2O4
SMILES:   Fc1ccccc1C\1N(CCNC(=O)C)C(=O)C(=O)/C/1=C(/O)\c1ccccc1
InChI:   InChI=1/C21H19FN2O4/c1-13(25)23-11-12-24-18(15-9-5-6-10-16(15)22)17(20(27)21(24)28)19(26)14-7-3-2-4-8-14/h2-10,18,26H,11-12H2,1H3,(H,23,25)/b19-17-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.391 g/mol  logS: -4.33751  SlogP: 2.479  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.241665  Sterimol/B1: 3.27256  Sterimol/B2: 3.8109  Sterimol/B3: 6.14369
  Sterimol/B4: 7.34974  Sterimol/L: 15.733 
 
 Surface and Volume Properties
  Accessible surface: 604.707  Positive charged surface: 357.054  Negative charged surface: 247.654  Volume: 348.625
  Hydrophobic surface: 431.113  Hydrophilic surface: 173.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00813563
CHEMBRIDGE-ZINC04950215