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IFLAB-ZINC02698040

 MMsINC code: MMs01995385
Type: Neutral
Formula: C19H22N2O4
SMILES:   O(C)c1ccc(NC(=O)CC(NC(C)c2ccccc2)C(O)=O)cc1
InChI:   InChI=1/C19H22N2O4/c1-13(14-6-4-3-5-7-14)20-17(19(23)24)12-18(22)21-15-8-10-16(25-2)11-9-15/h3-11,13,17,20H,12H2,1-2H3,(H,21,22)(H,23,24)/t13-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.395 g/mol  logS: -3.37716  SlogP: 2.9233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849419  Sterimol/B1: 2.25907  Sterimol/B2: 4.77858  Sterimol/B3: 5.47156
  Sterimol/B4: 6.71451  Sterimol/L: 17.5828 
 
 Surface and Volume Properties
  Accessible surface: 619.808  Positive charged surface: 406.743  Negative charged surface: 213.066  Volume: 332.125
  Hydrophobic surface: 477.655  Hydrophilic surface: 142.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.