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PUBCHEM-ZINC03652810

 MMsINC code: MMs03034621
Type: Neutral
Formula: C8H16N2O4
SMILES:   OC(C(NC(=O)C)C(O)C)C(N)C=O
InChI:   InChI=1/C8H16N2O4/c1-4(12)7(10-5(2)13)8(14)6(9)3-11/h3-4,6-8,12,14H,9H2,1-2H3,(H,10,13)/t4-,6+,7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: 0.58349  SlogP: -2.241  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159787  Sterimol/B1: 3.13511  Sterimol/B2: 3.26065  Sterimol/B3: 3.36884
  Sterimol/B4: 6.31012  Sterimol/L: 10.638 
 
 Surface and Volume Properties
  Accessible surface: 390.219  Positive charged surface: 266.852  Negative charged surface: 123.367  Volume: 188.375
  Hydrophobic surface: 186.985  Hydrophilic surface: 203.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.