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ENAMINE-ZINC05346908

 MMsINC code: MMs01608349
Type: Neutral
Formula: C18H20ClNO3
SMILES:   Clc1cc(C)c(OCC(=O)NCc2ccc(OC)cc2)c(c1)C
InChI:   InChI=1/C18H20ClNO3/c1-12-8-15(19)9-13(2)18(12)23-11-17(21)20-10-14-4-6-16(22-3)7-5-14/h4-9H,10-11H2,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.815 g/mol  logS: -4.48134  SlogP: 3.92704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561813  Sterimol/B1: 2.25594  Sterimol/B2: 3.45257  Sterimol/B3: 4.81839
  Sterimol/B4: 7.04817  Sterimol/L: 19.6337 
 
 Surface and Volume Properties
  Accessible surface: 615.116  Positive charged surface: 368.353  Negative charged surface: 246.764  Volume: 320.75
  Hydrophobic surface: 547.425  Hydrophilic surface: 67.691
 
 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.