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PUBCHEM-ZINC05483393

 MMsINC code: MMs03282482
Type: Tautomer
Formula: C23H23FN2O4
SMILES:   Fc1ccccc1C\1N(CCN2CCOCC2)C(=O)C(=O)/C/1=C(/O)\c1ccccc1
InChI:   InChI=1/C23H23FN2O4/c24-18-9-5-4-8-17(18)20-19(21(27)16-6-2-1-3-7-16)22(28)23(29)26(20)11-10-25-12-14-30-15-13-25/h1-9,20,27H,10-15H2/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.445 g/mol  logS: -4.34695  SlogP: 2.6751  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.181163  Sterimol/B1: 2.60723  Sterimol/B2: 3.38748  Sterimol/B3: 7.20596
  Sterimol/B4: 7.58839  Sterimol/L: 15.8893 
 
 Surface and Volume Properties
  Accessible surface: 625.827  Positive charged surface: 413.318  Negative charged surface: 212.509  Volume: 378.875
  Hydrophobic surface: 500.105  Hydrophilic surface: 125.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03282481
PUBCHEM-ZINC05483393