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IFLAB-ZINC02705492

 MMsINC code: MMs01996768
Type: Tautomer
Formula: C22H19ClFNO4
SMILES:   Clc1cc(ccc1OCC)/C(/O)=C\1/C(N(CC=C)C(=O)C/1=O)c1ccccc1F
InChI:   InChI=1/C22H19ClFNO4/c1-3-11-25-19(14-7-5-6-8-16(14)24)18(21(27)22(25)28)20(26)13-9-10-17(29-4-2)15(23)12-13/h3,5-10,12,19,26H,1,4,11H2,2H3/b20-18-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.848 g/mol  logS: -5.76569  SlogP: 4.581  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158023  Sterimol/B1: 4.02969  Sterimol/B2: 4.7703  Sterimol/B3: 5.57504
  Sterimol/B4: 6.6491  Sterimol/L: 15.5578 
 
 Surface and Volume Properties
  Accessible surface: 606.846  Positive charged surface: 339.191  Negative charged surface: 267.656  Volume: 368.875
  Hydrophobic surface: 429.942  Hydrophilic surface: 176.904
 
 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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Parent related molecule:


MMs01996766
IFLAB-ZINC02705492