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CHEMBLOCK-ZINC04788619

 MMsINC code: MMs00580496
Type: Neutral
Formula: C19H24N2O4
SMILES:   O1CCN(CC1)Cc1ccc(NC(=O)C2CC=CCC2C(O)=O)cc1
InChI:   InChI=1/C19H24N2O4/c22-18(16-3-1-2-4-17(16)19(23)24)20-15-7-5-14(6-8-15)13-21-9-11-25-12-10-21/h1-2,5-8,16-17H,3-4,9-13H2,(H,20,22)(H,23,24)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.411 g/mol  logS: -1.6772  SlogP: 2.3907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887409  Sterimol/B1: 2.63838  Sterimol/B2: 3.83825  Sterimol/B3: 5.58981
  Sterimol/B4: 5.79358  Sterimol/L: 16.4856 
 
 Surface and Volume Properties
  Accessible surface: 593.654  Positive charged surface: 441.934  Negative charged surface: 151.72  Volume: 332.5
  Hydrophobic surface: 449.563  Hydrophilic surface: 144.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.