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ENAMINE-ZINC03546333

 MMsINC code: MMs01501013
Type: Neutral
Formula: C13H17N3O6
SMILES:   O=C1N(C2CCCC2)C(=O)N(CC(=O)NC(OCC)=O)C1=O
InChI:   InChI=1/C13H17N3O6/c1-2-22-12(20)14-9(17)7-15-10(18)11(19)16(13(15)21)8-5-3-4-6-8/h8H,2-7H2,1H3,(H,14,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.92906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.294 g/mol  logS: -2.23564  SlogP: -0.0075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449627  Sterimol/B1: 3.31938  Sterimol/B2: 3.51723  Sterimol/B3: 4.2744
  Sterimol/B4: 4.6209  Sterimol/L: 17.9481 
 
 Surface and Volume Properties
  Accessible surface: 539.613  Positive charged surface: 354.233  Negative charged surface: 185.381  Volume: 267.875
  Hydrophobic surface: 316.115  Hydrophilic surface: 223.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.