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PUBCHEM-ZINC04761954

 MMsINC code: MMs03167553
Type: Neutral
Formula: C8H16N2O4
SMILES:   OC(C(NC(=O)C(N)CC)C(O)=O)C
InChI:   InChI=1/C8H16N2O4/c1-3-5(9)7(12)10-6(4(2)11)8(13)14/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14)/t4-,5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: -0.10396  SlogP: -1.3261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134272  Sterimol/B1: 2.34758  Sterimol/B2: 3.80656  Sterimol/B3: 4.1988
  Sterimol/B4: 4.84733  Sterimol/L: 11.8937 
 
 Surface and Volume Properties
  Accessible surface: 404.609  Positive charged surface: 277.376  Negative charged surface: 127.233  Volume: 192.5
  Hydrophobic surface: 166.571  Hydrophilic surface: 238.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.