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CHEMBRIDGE-ZINC01778332

 MMsINC code: MMs00696955
Type: Neutral
Formula: C18H20ClNO3
SMILES:   Clc1cc(C)c(NC(=O)CCCOc2ccc(OC)cc2)cc1
InChI:   InChI=1/C18H20ClNO3/c1-13-12-14(19)5-10-17(13)20-18(21)4-3-11-23-16-8-6-15(22-2)7-9-16/h5-10,12H,3-4,11H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.815 g/mol  logS: -4.46052  SlogP: 4.45472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110418  Sterimol/B1: 2.07101  Sterimol/B2: 2.23733  Sterimol/B3: 3.21273
  Sterimol/B4: 6.77993  Sterimol/L: 21.5515 
 
 Surface and Volume Properties
  Accessible surface: 617.25  Positive charged surface: 379.375  Negative charged surface: 237.874  Volume: 319.75
  Hydrophobic surface: 568.403  Hydrophilic surface: 48.847
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.