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BACHEM-ZINC01708458

 MMsINC code: MMs00482557
Type: Neutral
Formula: C5H9NO4
SMILES:   O(C(=O)CC(N)C(O)=O)C
InChI:   InChI=1/C5H9NO4/c1-10-4(7)2-3(6)5(8)9/h3H,2,6H2,1H3,(H,8,9)/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.13 g/mol  logS: 0.43217  SlogP: -1.0386  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.079014  Sterimol/B1: 2.90165  Sterimol/B2: 2.96951  Sterimol/B3: 2.98517
  Sterimol/B4: 3.8731  Sterimol/L: 11.1233 
 
 Surface and Volume Properties
  Accessible surface: 329.967  Positive charged surface: 240.255  Negative charged surface: 89.7112  Volume: 131
  Hydrophobic surface: 145.649  Hydrophilic surface: 184.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.