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PUBCHEM-ZINC05766197

 MMsINC code: MMs03379468
Type: Neutral
Formula: C15H16N2O5
SMILES:   O(C)C1=C(C)C(=O)c2n3c(CCC3)c(c2C1=O)COC(=O)N
InChI:   InChI=1/C15H16N2O5/c1-7-12(18)11-10(13(19)14(7)21-2)8(6-22-15(16)20)9-4-3-5-17(9)11/h3-6H2,1-2H3,(H2,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.302 g/mol  logS: -2.11037  SlogP: 1.86177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0923273  Sterimol/B1: 2.75535  Sterimol/B2: 3.9845  Sterimol/B3: 4.49506
  Sterimol/B4: 6.82967  Sterimol/L: 12.121 
 
 Surface and Volume Properties
  Accessible surface: 530.094  Positive charged surface: 384.61  Negative charged surface: 145.484  Volume: 273.875
  Hydrophobic surface: 324.434  Hydrophilic surface: 205.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.