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CHEMBRIDGE-ZINC00455303

 MMsINC code: MMs00620505
Type: Neutral
Formula: C17H17ClN2O3
SMILES:   Clc1ccc(OCC(=O)Nc2ccc(NC(=O)C)cc2)cc1C
InChI:   InChI=1/C17H17ClN2O3/c1-11-9-15(7-8-16(11)18)23-10-17(22)20-14-5-3-13(4-6-14)19-12(2)21/h3-9H,10H2,1-2H3,(H,19,21)(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.787 g/mol  logS: -4.5359  SlogP: 3.62432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178695  Sterimol/B1: 2.38317  Sterimol/B2: 2.85606  Sterimol/B3: 3.5104
  Sterimol/B4: 5.97176  Sterimol/L: 20.7371 
 
 Surface and Volume Properties
  Accessible surface: 598.555  Positive charged surface: 330.072  Negative charged surface: 268.484  Volume: 306.625
  Hydrophobic surface: 493.362  Hydrophilic surface: 105.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.