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PUBCHEM-ZINC04823837

 MMsINC code: MMs03175561
Type: Neutral
Formula: C21H14N2O4
SMILES:   Oc1ccccc1NC(=O)c1ccc(N2C(=O)c3c(cccc3)C2=O)cc1
InChI:   InChI=1/C21H14N2O4/c24-18-8-4-3-7-17(18)22-19(25)13-9-11-14(12-10-13)23-20(26)15-5-1-2-6-16(15)21(23)27/h1-12,24H,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.353 g/mol  logS: -5.36663  SlogP: 3.4451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00788002  Sterimol/B1: 2.53873  Sterimol/B2: 3.02456  Sterimol/B3: 3.17061
  Sterimol/B4: 5.16923  Sterimol/L: 20.204 
 
 Surface and Volume Properties
  Accessible surface: 600.189  Positive charged surface: 310.166  Negative charged surface: 290.023  Volume: 321.375
  Hydrophobic surface: 449.296  Hydrophilic surface: 150.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.