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PUBCHEM-ZINC05925346

 MMsINC code: MMs03446087
Type: Neutral
Formula: C18H19ClN2O3
SMILES:   Clc1ccc(OC(C(=O)N\N=C(/C)\c2ccccc2O)C)cc1C
InChI:   InChI=1/C18H19ClN2O3/c1-11-10-14(8-9-16(11)19)24-13(3)18(23)21-20-12(2)15-6-4-5-7-17(15)22/h4-10,13,22H,1-3H3,(H,21,23)/b20-12+/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.814 g/mol  logS: -4.78115  SlogP: 3.66172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296543  Sterimol/B1: 2.29004  Sterimol/B2: 2.55411  Sterimol/B3: 5.00926
  Sterimol/B4: 6.40636  Sterimol/L: 19.7091 
 
 Surface and Volume Properties
  Accessible surface: 616.484  Positive charged surface: 332.601  Negative charged surface: 283.883  Volume: 322.875
  Hydrophobic surface: 506.051  Hydrophilic surface: 110.433
 
 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.