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ASINEX-ZINC04976741

 MMsINC code: MMs00420356
Type: Neutral
Formula: C23H20N2O5
SMILES:   o1cccc1C(=O)N\C(=C/c1ccccc1)\C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C23H20N2O5/c26-21(25-19(23(28)29)15-17-10-5-2-6-11-17)18(14-16-8-3-1-4-9-16)24-22(27)20-12-7-13-30-20/h1-14,19H,15H2,(H,24,27)(H,25,26)(H,28,29)/b18-14+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.422 g/mol  logS: -5.61963  SlogP: 2.86257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776526  Sterimol/B1: 3.31232  Sterimol/B2: 4.65621  Sterimol/B3: 5.03441
  Sterimol/B4: 6.31942  Sterimol/L: 16.8533 
 
 Surface and Volume Properties
  Accessible surface: 605.195  Positive charged surface: 351.87  Negative charged surface: 253.325  Volume: 374.375
  Hydrophobic surface: 468.771  Hydrophilic surface: 136.424
 
 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


MMs00420357
ASINEX-ZINC04976741