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ASINEX-ZINC05007851

MMsINC code: MMs00435093

Type: Neutral
Formula: C23H20N2O5
SMILES:   o1cccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C23H20N2O5/c26-21(17-10-5-2-6-11-17)24-19(15-18-12-7-13-30-18)22(27)25-20(23(28)29)14-16-8-3-1-4-9-16/h1-13,15,20H,14H2,(H,24,26)(H,25,27)(H,28,29)/b19-15+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=117.411 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: 0.0472057  Sterimol/B1: 3.11514  Sterimol/B2: 4.09177  Sterimol/B3: 5.40945
  Sterimol/B4: 6.80832  Sterimol/L: 17.3735 
 
 Surface and Volume Properties
  Accessible surface: 619.037  Positive charged surface: 353.173  Negative charged surface: 265.864  Volume: 378.375
  Hydrophobic surface: 494.576  Hydrophilic surface: 124.461
 
 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


MMs00435094
ASINEX-ZINC05007851