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ENAMINE-ZINC03509560

 MMsINC code: MMs01481884
Type: Neutral
Formula: C13H16N2O6
SMILES:   O(CC(OCC(=O)NC(C)C)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H16N2O6/c1-9(2)14-12(16)7-21-13(17)8-20-11-6-4-3-5-10(11)15(18)19/h3-6,9H,7-8H2,1-2H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.279 g/mol  logS: -3.46065  SlogP: 1.0414  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0194021  Sterimol/B1: 2.4647  Sterimol/B2: 4.08411  Sterimol/B3: 4.32388
  Sterimol/B4: 4.9351  Sterimol/L: 18.1625 
 
 Surface and Volume Properties
  Accessible surface: 552.575  Positive charged surface: 324.761  Negative charged surface: 227.814  Volume: 264.375
  Hydrophobic surface: 349.227  Hydrophilic surface: 203.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.