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ASINEX-ZINC04596855

 MMsINC code: MMs00354872
Type: Neutral
Formula: C21H20N2O6
SMILES:   O(C(=O)C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NC(C(O)=O)C
InChI:   InChI=1/C21H20N2O6/c1-13(21(27)28)22-20(26)18(23-19(25)16-6-4-3-5-7-16)12-15-8-10-17(11-9-15)29-14(2)24/h3-13H,1-2H3,(H,22,26)(H,23,25)(H,27,28)/b18-12+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.399 g/mol  logS: -4.71942  SlogP: 1.9721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571863  Sterimol/B1: 2.77708  Sterimol/B2: 3.4671  Sterimol/B3: 3.96202
  Sterimol/B4: 8.35008  Sterimol/L: 19.3356 
 
 Surface and Volume Properties
  Accessible surface: 661.271  Positive charged surface: 378.002  Negative charged surface: 283.269  Volume: 364.625
  Hydrophobic surface: 471.234  Hydrophilic surface: 190.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00354873
ASINEX-ZINC04596855