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ASINEX-ZINC04976752

MMsINC code: MMs00420370

Type: Neutral
Formula: C21H18N2O6
SMILES:   o1cccc1C(=O)N\C(=C/c1occc1)\C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C21H18N2O6/c24-19(23-17(21(26)27)12-14-6-2-1-3-7-14)16(13-15-8-4-10-28-15)22-20(25)18-9-5-11-29-18/h1-11,13,17H,12H2,(H,22,25)(H,23,24)(H,26,27)/b16-13+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.383 g/mol  logS: -5.3712  SlogP: 2.45557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997512  Sterimol/B1: 3.03372  Sterimol/B2: 5.15693  Sterimol/B3: 5.62859
  Sterimol/B4: 6.54538  Sterimol/L: 16.4023 
 
 Surface and Volume Properties
  Accessible surface: 596.426  Positive charged surface: 340.557  Negative charged surface: 255.87  Volume: 356.375
  Hydrophobic surface: 457.726  Hydrophilic surface: 138.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00420371
ASINEX-ZINC04976752