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ASINEX-ZINC00881318

 MMsINC code: MMs00205922
Type: Neutral
Formula: C23H20N2O4
SMILES:   o1c(cc(C(=O)NC(Cc2c3c([nH]c2)cccc3)C(O)=O)c1C)-c1ccccc1
InChI:   InChI=1/C23H20N2O4/c1-14-18(12-21(29-14)15-7-3-2-4-8-15)22(26)25-20(23(27)28)11-16-13-24-19-10-6-5-9-17(16)19/h2-10,12-13,20,24H,11H2,1H3,(H,25,26)(H,27,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.423 g/mol  logS: -5.95334  SlogP: 4.16199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165428  Sterimol/B1: 2.35239  Sterimol/B2: 2.44656  Sterimol/B3: 6.21166
  Sterimol/B4: 9.52749  Sterimol/L: 15.5299 
 
 Surface and Volume Properties
  Accessible surface: 636.372  Positive charged surface: 353.15  Negative charged surface: 280.441  Volume: 369.375
  Hydrophobic surface: 476.031  Hydrophilic surface: 160.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00205923
ASINEX-ZINC00881318