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PUBCHEM-ZINC06308681

 MMsINC code: MMs03669331
Type: Neutral
Formula: C18H20N2O4
SMILES:   o1nc2c(c1CCc1noc3c1C(=O)CCC3)C(=O)CC(C2)(C)C
InChI:   InChI=1/C18H20N2O4/c1-18(2)8-11-17(13(22)9-18)15(24-20-11)7-6-10-16-12(21)4-3-5-14(16)23-19-10/h3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.368 g/mol  logS: -3.32904  SlogP: 3.12178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532334  Sterimol/B1: 2.1904  Sterimol/B2: 3.75956  Sterimol/B3: 4.908
  Sterimol/B4: 5.52438  Sterimol/L: 15.8 
 
 Surface and Volume Properties
  Accessible surface: 539.269  Positive charged surface: 350.942  Negative charged surface: 188.327  Volume: 303.375
  Hydrophobic surface: 414.276  Hydrophilic surface: 124.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.