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ASINEX-ZINC05007844

 MMsINC code: MMs00435083
Type: Neutral
Formula: C22H23FN2O4
SMILES:   Fc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C22H23FN2O4/c1-14(2)12-19(22(28)29)25-21(27)18(13-15-8-10-17(23)11-9-15)24-20(26)16-6-4-3-5-7-16/h3-11,13-14,19H,12H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/b18-13+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.434 g/mol  logS: -5.89309  SlogP: 3.2121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910715  Sterimol/B1: 2.52876  Sterimol/B2: 5.23007  Sterimol/B3: 5.70686
  Sterimol/B4: 6.18213  Sterimol/L: 16.4443 
 
 Surface and Volume Properties
  Accessible surface: 617.807  Positive charged surface: 360.513  Negative charged surface: 257.294  Volume: 369.375
  Hydrophobic surface: 474.457  Hydrophilic surface: 143.35
 
 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


MMs00435084
ASINEX-ZINC05007844