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CHEMBLOCK-ZINC04626049

 MMsINC code: MMs00565942
Type: Ionized
Formula: C22H24FN2O5+
SMILES:   Fc1ccc(cc1)/C(/O)=C/1\C(N(CC[NH2+]CCO)C(=O)C\1=O)c1ccc(OC)cc
1
InChI:   InChI=1/C22H23FN2O5/c1-30-17-8-4-14(5-9-17)19-18(20(27)15-2-6-16(23)7-3-15)21(28)22(29)25(19)12-10-24-11-13-26/h2-9,19,24,26-27H,10-13H2,1H3/p+1/b20-18+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.441 g/mol  logS: -3.74797  SlogP: 0.9072  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0969743  Sterimol/B1: 2.51167  Sterimol/B2: 3.85026  Sterimol/B3: 4.58856
  Sterimol/B4: 12.2808  Sterimol/L: 17.8302 
 
 Surface and Volume Properties
  Accessible surface: 698.287  Positive charged surface: 478.288  Negative charged surface: 220  Volume: 387.25
  Hydrophobic surface: 513.566  Hydrophilic surface: 184.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:


MMs00565937
CHEMBLOCK-ZINC04626049