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ASINEX-ZINC04976827

MMsINC code: MMs00420459

Type: Neutral
Formula: C18H17ClN2O4
SMILES:   Clc1ccccc1C(=O)N\C(=C\c1occc1)\C(=O)N1CCOCC1
InChI:   InChI=1/C18H17ClN2O4/c19-15-6-2-1-5-14(15)17(22)20-16(12-13-4-3-9-25-13)18(23)21-7-10-24-11-8-21/h1-6,9,12H,7-8,10-11H2,(H,20,22)/b16-12-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=101.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.797 g/mol  logS: -4.7142  SlogP: 2.5627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091201  Sterimol/B1: 3.56714  Sterimol/B2: 4.61972  Sterimol/B3: 5.30481
  Sterimol/B4: 8.09974  Sterimol/L: 14.3155 
 
 Surface and Volume Properties
  Accessible surface: 579.217  Positive charged surface: 334.234  Negative charged surface: 244.982  Volume: 322.5
  Hydrophobic surface: 525.801  Hydrophilic surface: 53.416
 
 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.