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ENAMINE-ZINC03357242

 MMsINC code: MMs01393549
Type: Neutral
Formula: C22H23ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)C1C(NC(=O)NC1=C)c1ccc(OCCCC)cc1
InChI:   InChI=1/C22H23ClN2O3/c1-3-4-13-28-18-11-7-15(8-12-18)20-19(14(2)24-22(27)25-20)21(26)16-5-9-17(23)10-6-16/h5-12,19-20H,2-4,13H2,1H3,(H2,24,25,27)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.89 g/mol  logS: -5.76745  SlogP: 4.9811  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0894681  Sterimol/B1: 3.76961  Sterimol/B2: 4.67211  Sterimol/B3: 5.2249
  Sterimol/B4: 7.8724  Sterimol/L: 19.3345 
 
 Surface and Volume Properties
  Accessible surface: 663.454  Positive charged surface: 386.087  Negative charged surface: 277.367  Volume: 374.125
  Hydrophobic surface: 509.691  Hydrophilic surface: 153.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.