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ASINEX-ZINC00815159

MMsINC code: MMs00178201

Type: Neutral
Formula: C19H17ClN2O5
SMILES:   Clc1ccccc1-c1onc(c1)C(=O)Nc1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C19H17ClN2O5/c1-24-16-8-11(9-17(25-2)18(16)26-3)21-19(23)14-10-15(27-22-14)12-6-4-5-7-13(12)20/h4-10H,1-3H3,(H,21,23)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=134.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.807 g/mol  logS: -5.43475  SlogP: 4.2731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126256  Sterimol/B1: 2.44038  Sterimol/B2: 2.50009  Sterimol/B3: 3.13771
  Sterimol/B4: 8.99041  Sterimol/L: 19.8531 
 
 Surface and Volume Properties
  Accessible surface: 646.06  Positive charged surface: 423.303  Negative charged surface: 222.757  Volume: 343.375
  Hydrophobic surface: 552.039  Hydrophilic surface: 94.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.