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IBS-ZINC02223921

 MMsINC code: MMs01807952
Type: Neutral
Formula: C17H14N2O5
SMILES:   O1C=C(C=C2C(=O)NC(=O)NC2=O)C(=O)c2cc(ccc12)C(C)C
InChI:   InChI=1/C17H14N2O5/c1-8(2)9-3-4-13-11(5-9)14(20)10(7-24-13)6-12-15(21)18-17(23)19-16(12)22/h3-8H,1-2H3,(H2,18,19,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.308 g/mol  logS: -5.4484  SlogP: 1.5614  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.055156  Sterimol/B1: 2.78491  Sterimol/B2: 3.35532  Sterimol/B3: 4.48486
  Sterimol/B4: 4.75539  Sterimol/L: 16.9051 
 
 Surface and Volume Properties
  Accessible surface: 535.193  Positive charged surface: 305.279  Negative charged surface: 229.915  Volume: 285.875
  Hydrophobic surface: 274.564  Hydrophilic surface: 260.629
 
 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.