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ASINEX-ZINC00839120

 MMsINC code: MMs00187429
Type: Neutral
Formula: C18H15ClN2O4
SMILES:   Clc1ccc(OCC(=O)NNC(=O)c2oc3c(c2)cccc3)cc1C
InChI:   InChI=1/C18H15ClN2O4/c1-11-8-13(6-7-14(11)19)24-10-17(22)20-21-18(23)16-9-12-4-2-3-5-15(12)25-16/h2-9H,10H2,1H3,(H,20,22)(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.781 g/mol  logS: -6.15323  SlogP: 3.23462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00239337  Sterimol/B1: 2.37562  Sterimol/B2: 2.51187  Sterimol/B3: 2.545
  Sterimol/B4: 6.02974  Sterimol/L: 21.8291 
 
 Surface and Volume Properties
  Accessible surface: 626.313  Positive charged surface: 323.675  Negative charged surface: 297.353  Volume: 316.75
  Hydrophobic surface: 496.378  Hydrophilic surface: 129.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.