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ENAMINE-ZINC07157669

 MMsINC code: MMs01723453
Type: Neutral
Formula: C22H24ClFN2O3
SMILES:   Clc1cc(NC(=O)c2ccc(OCC(=O)N3C(CCCC3C)C)cc2)ccc1F
InChI:   InChI=1/C22H24ClFN2O3/c1-14-4-3-5-15(2)26(14)21(27)13-29-18-9-6-16(7-10-18)22(28)25-17-8-11-20(24)19(23)12-17/h6-12,14-15H,3-5,13H2,1-2H3,(H,25,28)/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.896 g/mol  logS: -5.90967  SlogP: 4.8997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013313  Sterimol/B1: 2.97084  Sterimol/B2: 2.98604  Sterimol/B3: 2.99466
  Sterimol/B4: 6.75734  Sterimol/L: 21.0863 
 
 Surface and Volume Properties
  Accessible surface: 674.211  Positive charged surface: 379.924  Negative charged surface: 294.287  Volume: 381
  Hydrophobic surface: 578.031  Hydrophilic surface: 96.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.