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CHEMBRIDGE-ZINC02300677

 MMsINC code: MMs00706590
Type: Neutral
Formula: C22H23FN2O4
SMILES:   Fc1ccccc1\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(13-16-10-6-7-11-17(16)23)24-20(26)15-8-4-3-5-9-15/h3-11,13-14,19H,12H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/b18-13-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.042 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: 0.107059  Sterimol/B1: 2.49386  Sterimol/B2: 4.68255  Sterimol/B3: 6.49917
  Sterimol/B4: 8.29099  Sterimol/L: 16.4601 
 
 Surface and Volume Properties
  Accessible surface: 672.047  Positive charged surface: 368.074  Negative charged surface: 303.973  Volume: 375.375
  Hydrophobic surface: 497.343  Hydrophilic surface: 174.704
 
 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


MMs00706591
CHEMBRIDGE-ZINC02300677