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IBS-ZINC03984723

 MMsINC code: MMs01873012
Type: Tautomer
Formula: C21H15ClN2O4
SMILES:   ClC1\C(=N/C(Cc2c3c([nH]c2)cccc3)C(O)=O)\C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C21H15ClN2O4/c22-17-18(20(26)14-7-2-1-6-13(14)19(17)25)24-16(21(27)28)9-11-10-23-15-8-4-3-5-12(11)15/h1-8,10,16-17,23H,9H2,(H,27,28)/b24-18+/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.814 g/mol  logS: -5.45005  SlogP: 3.71107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177334  Sterimol/B1: 2.48837  Sterimol/B2: 3.32157  Sterimol/B3: 5.81197
  Sterimol/B4: 9.50229  Sterimol/L: 13.6738 
 
 Surface and Volume Properties
  Accessible surface: 581.579  Positive charged surface: 301.076  Negative charged surface: 277.263  Volume: 344
  Hydrophobic surface: 353.406  Hydrophilic surface: 228.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01873011
IBS-ZINC03984723