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ASINEX-ZINC00780894

 MMsINC code: MMs00160732
Type: Tautomer
Formula: C20H18N2O6
SMILES:   O(C)c1ccc(cc1)/C(/O)=C\1/C(N(CCC(O)=O)C(=O)C/1=O)c1ncccc1
InChI:   InChI=1/C20H18N2O6/c1-28-13-7-5-12(6-8-13)18(25)16-17(14-4-2-3-10-21-14)22(11-9-15(23)24)20(27)19(16)26/h2-8,10,17,25H,9,11H2,1H3,(H,23,24)/b18-16-/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.372 g/mol  logS: -2.68552  SlogP: 2.0821  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.229332  Sterimol/B1: 2.85848  Sterimol/B2: 3.54371  Sterimol/B3: 6.56381
  Sterimol/B4: 7.30779  Sterimol/L: 15.4055 
 
 Surface and Volume Properties
  Accessible surface: 594.052  Positive charged surface: 371.913  Negative charged surface: 222.138  Volume: 340.25
  Hydrophobic surface: 368.363  Hydrophilic surface: 225.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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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Parent related molecule:


MMs00160730
ASINEX-ZINC00780894