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BACHEM-ZINC01709620

 MMsINC code: MMs00482570
Type: Neutral
Formula: C5H9NO4
SMILES:   O(C(=O)C(N)CC(O)=O)C
InChI:   InChI=1/C5H9NO4/c1-10-5(9)3(6)2-4(7)8/h3H,2,6H2,1H3,(H,7,8)/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.13 g/mol  logS: 0.43217  SlogP: -1.0386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850022  Sterimol/B1: 2.43555  Sterimol/B2: 2.81906  Sterimol/B3: 3.00281
  Sterimol/B4: 4.54853  Sterimol/L: 10.9707 
 
 Surface and Volume Properties
  Accessible surface: 328.352  Positive charged surface: 239.136  Negative charged surface: 89.2158  Volume: 129.875
  Hydrophobic surface: 145.991  Hydrophilic surface: 182.361
 
 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.