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CHEMBRIDGE-ZINC01773586

 MMsINC code: MMs00696263
Type: Neutral
Formula: C18H20ClNO3
SMILES:   Clc1ccc(OCCCC(=O)Nc2ccccc2OCC)cc1
InChI:   InChI=1/C18H20ClNO3/c1-2-22-17-7-4-3-6-16(17)20-18(21)8-5-13-23-15-11-9-14(19)10-12-15/h3-4,6-7,9-12H,2,5,8,13H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.815 g/mol  logS: -4.62726  SlogP: 4.5364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128218  Sterimol/B1: 1.969  Sterimol/B2: 2.40366  Sterimol/B3: 3.10976
  Sterimol/B4: 8.79298  Sterimol/L: 19.504 
 
 Surface and Volume Properties
  Accessible surface: 638.935  Positive charged surface: 380.568  Negative charged surface: 258.367  Volume: 320.75
  Hydrophobic surface: 565.294  Hydrophilic surface: 73.641
 
 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.