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ENAMINE-ZINC00168748

 MMsINC code: MMs01226062
Type: Neutral
Formula: C17H18ClNO3
SMILES:   Clc1cc(C(=O)NCCc2ccc(OC)cc2)c(OC)cc1
InChI:   InChI=1/C17H18ClNO3/c1-21-14-6-3-12(4-7-14)9-10-19-17(20)15-11-13(18)5-8-16(15)22-2/h3-8,11H,9-10H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.788 g/mol  logS: -4.19543  SlogP: 3.32967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396721  Sterimol/B1: 2.71863  Sterimol/B2: 4.32905  Sterimol/B3: 4.69847
  Sterimol/B4: 6.84541  Sterimol/L: 18.2899 
 
 Surface and Volume Properties
  Accessible surface: 592.528  Positive charged surface: 375.001  Negative charged surface: 217.527  Volume: 301.375
  Hydrophobic surface: 538.583  Hydrophilic surface: 53.945
 
 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.