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CHEMBRIDGE-ZINC04834430

 MMsINC code: MMs00796316
Type: Neutral
Formula: C17H15ClN2O3
SMILES:   Clc1ccc(NC(=O)COc2ccc(cc2OCC)C#N)cc1
InChI:   InChI=1/C17H15ClN2O3/c1-2-22-16-9-12(10-19)3-8-15(16)23-11-17(21)20-14-6-4-13(18)5-7-14/h3-9H,2,11H2,1H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.771 g/mol  logS: -4.8945  SlogP: 3.62788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163605  Sterimol/B1: 2.10586  Sterimol/B2: 2.49874  Sterimol/B3: 2.97003
  Sterimol/B4: 8.94176  Sterimol/L: 18.8681 
 
 Surface and Volume Properties
  Accessible surface: 607.125  Positive charged surface: 329.008  Negative charged surface: 278.117  Volume: 301.625
  Hydrophobic surface: 444.234  Hydrophilic surface: 162.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.