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ENAMINE-ZINC03357713

MMsINC code: MMs01393869

Type: Neutral
Formula: C18H19ClN2O4
SMILES:   Clc1cc(NC(=O)C(Oc2ccc(NC(=O)C)cc2)C)c(OC)cc1
InChI:   InChI=1/C18H19ClN2O4/c1-11(25-15-7-5-14(6-8-15)20-12(2)22)18(23)21-16-10-13(19)4-9-17(16)24-3/h4-11H,1-3H3,(H,20,22)(H,21,23)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.813 g/mol  logS: -4.75302  SlogP: 3.713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315786  Sterimol/B1: 2.04894  Sterimol/B2: 5.00689  Sterimol/B3: 5.48878
  Sterimol/B4: 5.66695  Sterimol/L: 19.209 
 
 Surface and Volume Properties
  Accessible surface: 636.759  Positive charged surface: 371.37  Negative charged surface: 265.389  Volume: 332.375
  Hydrophobic surface: 522.692  Hydrophilic surface: 114.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.