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ASINEX-ZINC04976735

 MMsINC code: MMs00420345
Type: Neutral
Formula: C22H18N2O6
SMILES:   o1cccc1C(=O)N\C(=C\c1ccc(OC)cc1)\C(=O)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C22H18N2O6/c1-29-17-9-7-14(8-10-17)12-18(24-21(26)19-6-3-11-30-19)20(25)23-16-5-2-4-15(13-16)22(27)28/h2-13H,1H3,(H,23,25)(H,24,26)(H,27,28)/b18-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.394 g/mol  logS: -5.63806  SlogP: 3.396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933516  Sterimol/B1: 2.74558  Sterimol/B2: 3.10938  Sterimol/B3: 4.90587
  Sterimol/B4: 10.5655  Sterimol/L: 17.404 
 
 Surface and Volume Properties
  Accessible surface: 661.31  Positive charged surface: 383.328  Negative charged surface: 277.981  Volume: 367.875
  Hydrophobic surface: 479.659  Hydrophilic surface: 181.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00420346
ASINEX-ZINC04976735