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ASINEX-ZINC03206803

 MMsINC code: MMs00288154
Type: Neutral
Formula: C22H13Cl2NO3
SMILES:   Clc1cc(Cl)cc(\C=N\c2cc(ccc2)C2=Cc3c(OC2=O)cccc3)c1O
InChI:   InChI=1/C22H13Cl2NO3/c23-16-8-15(21(26)19(24)11-16)12-25-17-6-3-5-13(9-17)18-10-14-4-1-2-7-20(14)28-22(18)27/h1-12,26H/b25-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.256 g/mol  logS: -7.57986  SlogP: 5.9092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607336  Sterimol/B1: 2.52957  Sterimol/B2: 4.76539  Sterimol/B3: 5.59144
  Sterimol/B4: 6.42067  Sterimol/L: 19.6297 
 
 Surface and Volume Properties
  Accessible surface: 654.594  Positive charged surface: 292.861  Negative charged surface: 361.734  Volume: 358.625
  Hydrophobic surface: 555.056  Hydrophilic surface: 99.538
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.