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PUBCHEM-ZINC00990385

 MMsINC code: MMs02751102
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1506 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: 0.133172  Sterimol/B1: 3.66852  Sterimol/B2: 3.69623  Sterimol/B3: 4.20714
  Sterimol/B4: 6.19147  Sterimol/L: 12.7304 
 
 Surface and Volume Properties
  Accessible surface: 474.222  Positive charged surface: 334.671  Negative charged surface: 139.551  Volume: 262.25
  Hydrophobic surface: 338.727  Hydrophilic surface: 135.495
 
 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.