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IBS-ZINC05111339

 MMsINC code: MMs01922988
Type: Neutral
Formula: C20H16ClN3O5
SMILES:   Clc1ccc(N2C(=O)\C(=C(/Nc3cc(ccc3)C(O)=O)\CC)\C(=O)NC2=O)cc1
InChI:   InChI=1/C20H16ClN3O5/c1-2-15(22-13-5-3-4-11(10-13)19(27)28)16-17(25)23-20(29)24(18(16)26)14-8-6-12(21)7-9-14/h3-10,22H,2H2,1H3,(H,27,28)(H,23,25,29)/b16-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.817 g/mol  logS: -5.33024  SlogP: 3.3972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841496  Sterimol/B1: 2.1961  Sterimol/B2: 2.56234  Sterimol/B3: 6.24813
  Sterimol/B4: 6.89902  Sterimol/L: 20.2289 
 
 Surface and Volume Properties
  Accessible surface: 640.984  Positive charged surface: 326.65  Negative charged surface: 314.334  Volume: 353.75
  Hydrophobic surface: 397.919  Hydrophilic surface: 243.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01922989
IBS-ZINC05111339