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ENAMINE-ZINC03510871

 MMsINC code: MMs01482756
Type: Neutral
Formula: C17H22N2O4
SMILES:   O(C(=O)c1ccc(cc1)C(C)(C)C)CC(=O)NC(=O)NCC=C
InChI:   InChI=1/C17H22N2O4/c1-5-10-18-16(22)19-14(20)11-23-15(21)12-6-8-13(9-7-12)17(2,3)4/h5-9H,1,10-11H2,2-4H3,(H2,18,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -4.68352  SlogP: 2.1527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186502  Sterimol/B1: 2.40318  Sterimol/B2: 4.04107  Sterimol/B3: 4.57064
  Sterimol/B4: 4.83805  Sterimol/L: 21.3232 
 
 Surface and Volume Properties
  Accessible surface: 621.649  Positive charged surface: 388.226  Negative charged surface: 233.424  Volume: 314
  Hydrophobic surface: 360.895  Hydrophilic surface: 260.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.