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BACHEM-ZINC02389623

 MMsINC code: MMs00482952
Type: Neutral
Formula: C5H11NO3
SMILES:   OC(C(NC)C(O)=O)C
InChI:   InChI=1/C5H11NO3/c1-3(7)4(6-2)5(8)9/h3-4,6-7H,1-2H3,(H,8,9)/t3-,4+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.147 g/mol  logS: 0.52201  SlogP: -0.9602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255453  Sterimol/B1: 2.52674  Sterimol/B2: 2.87004  Sterimol/B3: 3.47101
  Sterimol/B4: 5.43219  Sterimol/L: 8.72997 
 
 Surface and Volume Properties
  Accessible surface: 314.853  Positive charged surface: 235.802  Negative charged surface: 79.0512  Volume: 127.625
  Hydrophobic surface: 154.953  Hydrophilic surface: 159.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.