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CHEMDIV-ZINC00948621

 MMsINC code: MMs00859876
Type: Neutral
Formula: C20H19ClN2O3
SMILES:   Clc1cccc(Nc2c3cc(OC)ccc3ncc2C(OCC)=O)c1C
InChI:   InChI=1/C20H19ClN2O3/c1-4-26-20(24)15-11-22-18-9-8-13(25-3)10-14(18)19(15)23-17-7-5-6-16(21)12(17)2/h5-11H,4H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.836 g/mol  logS: -5.24782  SlogP: 5.12552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121797  Sterimol/B1: 2.72395  Sterimol/B2: 3.82736  Sterimol/B3: 4.94341
  Sterimol/B4: 10.2575  Sterimol/L: 16.6001 
 
 Surface and Volume Properties
  Accessible surface: 619.254  Positive charged surface: 399.017  Negative charged surface: 217.198  Volume: 342.625
  Hydrophobic surface: 539.229  Hydrophilic surface: 80.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.