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PUBCHEM-ZINC02983142

 MMsINC code: MMs02974226
Type: Neutral
Formula: C20H19FN2O4
SMILES:   Fc1ccc(cc1)\C=C(/NC(=O)C)\C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C20H19FN2O4/c1-13(24)22-17(11-15-7-9-16(21)10-8-15)19(25)23-18(20(26)27)12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3,(H,22,24)(H,23,25)(H,26,27)/b17-11+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.38 g/mol  logS: -4.4025  SlogP: 2.11477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169115  Sterimol/B1: 3.62303  Sterimol/B2: 3.87762  Sterimol/B3: 4.94013
  Sterimol/B4: 7.12049  Sterimol/L: 13.9489 
 
 Surface and Volume Properties
  Accessible surface: 545.919  Positive charged surface: 332.985  Negative charged surface: 212.935  Volume: 337.5
  Hydrophobic surface: 411.007  Hydrophilic surface: 134.912
 
 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


MMs02974227
PUBCHEM-ZINC02983142