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PUBCHEM-ZINC01173765

 MMsINC code: MMs02783147
Type: Neutral
Formula: C22H14N2O5
SMILES:   O(C(=O)c1c2c(ccc1)cccc2)c1ccc(cc1)C=C1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C22H14N2O5/c25-19-18(20(26)24-22(28)23-19)12-13-8-10-15(11-9-13)29-21(27)17-7-3-5-14-4-1-2-6-16(14)17/h1-12H,(H2,23,24,25,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.363 g/mol  logS: -6.80304  SlogP: 2.8084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227183  Sterimol/B1: 2.56671  Sterimol/B2: 3.07789  Sterimol/B3: 4.24461
  Sterimol/B4: 6.88829  Sterimol/L: 19.6125 
 
 Surface and Volume Properties
  Accessible surface: 625.25  Positive charged surface: 332.915  Negative charged surface: 281.406  Volume: 340.5
  Hydrophobic surface: 418.08  Hydrophilic surface: 207.17
 
 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.