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ASINEX-ZINC00079303

 MMsINC code: MMs00070811
Type: Neutral
Formula: C22H13NO3
SMILES:   Oc1c2c3c(cc1)C(=O)N(C(=O)c3ccc2)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H13NO3/c24-19-12-11-17-20-15(19)8-4-9-16(20)21(25)23(22(17)26)18-10-3-6-13-5-1-2-7-14(13)18/h1-12,24H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.35 g/mol  logS: -7.1524  SlogP: 4.4992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165044  Sterimol/B1: 2.73843  Sterimol/B2: 4.21216  Sterimol/B3: 5.38379
  Sterimol/B4: 7.115  Sterimol/L: 15.116 
 
 Surface and Volume Properties
  Accessible surface: 542.41  Positive charged surface: 269.924  Negative charged surface: 255.343  Volume: 310.25
  Hydrophobic surface: 447.161  Hydrophilic surface: 95.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.