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PUBCHEM-ZINC05685986

 MMsINC code: MMs03347609
Type: Neutral
Formula: C15H19NO4
SMILES:   O=C1N(C(CC(C)C)C(O)=O)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C15H19NO4/c1-7(2)5-10(15(19)20)16-13(17)11-8-3-4-9(6-8)12(11)14(16)18/h3-4,7-12H,5-6H2,1-2H3,(H,19,20)/t8-,9+,10-,11+,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.32 g/mol  logS: -2.09317  SlogP: 1.2928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170772  Sterimol/B1: 2.71942  Sterimol/B2: 3.01447  Sterimol/B3: 5.05251
  Sterimol/B4: 6.58988  Sterimol/L: 12.5704 
 
 Surface and Volume Properties
  Accessible surface: 470.414  Positive charged surface: 307.234  Negative charged surface: 163.179  Volume: 260
  Hydrophobic surface: 275.36  Hydrophilic surface: 195.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03347610
PUBCHEM-ZINC05685986