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ENAMINE-ZINC03387125

 MMsINC code: MMs01411342
Type: Neutral
Formula: C16H22N2O4
SMILES:   O(C(=O)c1ccc(cc1)C(C)C)CC(=O)NC(=O)NC(C)C
InChI:   InChI=1/C16H22N2O4/c1-10(2)12-5-7-13(8-6-12)15(20)22-9-14(19)18-16(21)17-11(3)4/h5-8,10-11H,9H2,1-4H3,(H2,17,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.362 g/mol  logS: -4.32649  SlogP: 2.201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253021  Sterimol/B1: 2.29026  Sterimol/B2: 2.44059  Sterimol/B3: 4.77635
  Sterimol/B4: 6.1258  Sterimol/L: 19.59 
 
 Surface and Volume Properties
  Accessible surface: 601.086  Positive charged surface: 396.789  Negative charged surface: 204.298  Volume: 302.25
  Hydrophobic surface: 386.635  Hydrophilic surface: 214.451
 
 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.