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BACHEM-ZINC02391060

 MMsINC code: MMs00483058
Type: Neutral
Formula: C8H15NO4
SMILES:   O(C(C)(C)C)C(=O)CC(N)C(O)=O
InChI:   InChI=1/C8H15NO4/c1-8(2,3)13-6(10)4-5(9)7(11)12/h5H,4,9H2,1-3H3,(H,11,12)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.54946  SlogP: 0.1301  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113185  Sterimol/B1: 2.24491  Sterimol/B2: 3.25717  Sterimol/B3: 3.60605
  Sterimol/B4: 4.72572  Sterimol/L: 12.3841 
 
 Surface and Volume Properties
  Accessible surface: 404.783  Positive charged surface: 273.059  Negative charged surface: 131.724  Volume: 179.875
  Hydrophobic surface: 186.276  Hydrophilic surface: 218.507
 
 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.