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ASINEX-ZINC04771016

 MMsINC code: MMs00370243
Type: Neutral
Formula: C22H23FN2O5
SMILES:   Fc1ccccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NC(C(O)C)C(OCC)=O
InChI:   InChI=1/C22H23FN2O5/c1-3-30-22(29)19(14(2)26)25-21(28)18(13-16-11-7-8-12-17(16)23)24-20(27)15-9-5-4-6-10-15/h4-14,19,26H,3H2,1-2H3,(H,24,27)(H,25,28)/b18-13+/t14-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.433 g/mol  logS: -5.19788  SlogP: 2.0253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694318  Sterimol/B1: 3.32996  Sterimol/B2: 4.01106  Sterimol/B3: 4.05011
  Sterimol/B4: 8.41144  Sterimol/L: 18.3558 
 
 Surface and Volume Properties
  Accessible surface: 672.011  Positive charged surface: 388.083  Negative charged surface: 283.928  Volume: 385.625
  Hydrophobic surface: 537.337  Hydrophilic surface: 134.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.