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PUBCHEM-ZINC00448517

 MMsINC code: MMs02685543
Type: Neutral
Formula: C15H19NO4
SMILES:   O=C1N(C(C(C)C)C(OC)=O)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C15H19NO4/c1-7(2)12(15(19)20-3)16-13(17)10-8-4-5-9(6-8)11(10)14(16)18/h4-5,7-12H,6H2,1-3H3/t8-,9+,10+,11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.32 g/mol  logS: -1.67683  SlogP: 0.9911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129125  Sterimol/B1: 2.14169  Sterimol/B2: 3.59091  Sterimol/B3: 4.17493
  Sterimol/B4: 7.73712  Sterimol/L: 12.776 
 
 Surface and Volume Properties
  Accessible surface: 477.818  Positive charged surface: 336.917  Negative charged surface: 140.901  Volume: 262.625
  Hydrophobic surface: 338.868  Hydrophilic surface: 138.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.