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CHEMBRIDGE-ZINC04907067

 MMsINC code: MMs00810553
Type: Tautomer
Formula: C22H22FNO4
SMILES:   Fc1ccc(cc1)C\1N(CCCC)C(=O)C(=O)/C/1=C(/O)\c1ccc(OC)cc1
InChI:   InChI=1/C22H22FNO4/c1-3-4-13-24-19(14-5-9-16(23)10-6-14)18(21(26)22(24)27)20(25)15-7-11-17(28-2)12-8-15/h5-12,19,25H,3-4,13H2,1-2H3/b20-18-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.419 g/mol  logS: -5.25216  SlogP: 4.1516  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136278  Sterimol/B1: 3.12574  Sterimol/B2: 4.37034  Sterimol/B3: 4.49506
  Sterimol/B4: 8.06587  Sterimol/L: 15.6883 
 
 Surface and Volume Properties
  Accessible surface: 602.892  Positive charged surface: 386.631  Negative charged surface: 216.262  Volume: 359.25
  Hydrophobic surface: 449.801  Hydrophilic surface: 153.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs00810551
CHEMBRIDGE-ZINC04907067