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NIH-ZINC01813680

 MMsINC code: MMs02523641
Type: Tautomer
Formula: C22H22ClFN2O4
SMILES:   Clc1cc(ccc1OC)/C(/O)=C\1/C(N(CCN(C)C)C(=O)C/1=O)c1ccc(F)cc1
InChI:   InChI=1/C22H22ClFN2O4/c1-25(2)10-11-26-19(13-4-7-15(24)8-5-13)18(21(28)22(26)29)20(27)14-6-9-17(30-3)16(23)12-14/h4-9,12,19,27H,10-11H2,1-3H3/b20-18-/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.879 g/mol  logS: -4.84014  SlogP: 3.5665  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196703  Sterimol/B1: 2.42442  Sterimol/B2: 2.75672  Sterimol/B3: 6.41651
  Sterimol/B4: 8.50596  Sterimol/L: 15.0791 
 
 Surface and Volume Properties
  Accessible surface: 630.75  Positive charged surface: 402.396  Negative charged surface: 228.354  Volume: 387.375
  Hydrophobic surface: 503.675  Hydrophilic surface: 127.075
 
 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:


MMs02523639
NIH-ZINC01813680