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ENAMINE-ZINC02627402

 MMsINC code: MMs01259775
Type: Neutral
Formula: C17H23ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NCC1OCCC1
InChI:   InChI=1/C17H23ClN2O3/c1-11(2)15(17(22)19-10-14-4-3-9-23-14)20-16(21)12-5-7-13(18)8-6-12/h5-8,11,14-15H,3-4,9-10H2,1-2H3,(H,19,22)(H,20,21)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.835 g/mol  logS: -3.86364  SlogP: 2.3896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060185  Sterimol/B1: 2.44049  Sterimol/B2: 3.47539  Sterimol/B3: 4.00715
  Sterimol/B4: 7.09405  Sterimol/L: 19.1445 
 
 Surface and Volume Properties
  Accessible surface: 604.923  Positive charged surface: 370.545  Negative charged surface: 234.378  Volume: 322.375
  Hydrophobic surface: 499.535  Hydrophilic surface: 105.388
 
 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.