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ENAMINE-ZINC03614741

 MMsINC code: MMs01524931
Type: Neutral
Formula: C18H20ClNO3
SMILES:   Clc1cc(C)c(OC(C(=O)NCc2ccccc2OC)C)cc1
InChI:   InChI=1/C18H20ClNO3/c1-12-10-15(19)8-9-16(12)23-13(2)18(21)20-11-14-6-4-5-7-17(14)22-3/h4-10,13H,11H2,1-3H3,(H,20,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.815 g/mol  logS: -4.64808  SlogP: 4.00712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095351  Sterimol/B1: 2.20557  Sterimol/B2: 3.07189  Sterimol/B3: 5.56097
  Sterimol/B4: 6.06498  Sterimol/L: 17.5332 
 
 Surface and Volume Properties
  Accessible surface: 611.78  Positive charged surface: 363.794  Negative charged surface: 247.987  Volume: 319.625
  Hydrophobic surface: 544.631  Hydrophilic surface: 67.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.