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ASINEX-ZINC04114942

 MMsINC code: MMs00304593
Type: Tautomer
Formula: C22H22FNO5
SMILES:   Fc1ccc(cc1)C\1N(CCOC)C(=O)C(=O)/C/1=C(/O)\c1cc(C)c(OC)cc1
InChI:   InChI=1/C22H22FNO5/c1-13-12-15(6-9-17(13)29-3)20(25)18-19(14-4-7-16(23)8-5-14)24(10-11-28-2)22(27)21(18)26/h4-9,12,19,25H,10-11H2,1-3H3/b20-18-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.418 g/mol  logS: -4.51107  SlogP: 3.30632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.274706  Sterimol/B1: 4.10941  Sterimol/B2: 4.55551  Sterimol/B3: 6.05223
  Sterimol/B4: 6.57341  Sterimol/L: 13.6665 
 
 Surface and Volume Properties
  Accessible surface: 614.551  Positive charged surface: 413.277  Negative charged surface: 201.274  Volume: 367.375
  Hydrophobic surface: 499.814  Hydrophilic surface: 114.737
 
 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:


MMs00304591
ASINEX-ZINC04114942