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BACHEM-ZINC02560669

 MMsINC code: MMs00483811
Type: Neutral
Formula: C8H15NO4
SMILES:   O(C(C)(C)C)C(=O)C(N)CC(O)=O
InChI:   InChI=1/C8H15NO4/c1-8(2,3)13-7(12)5(9)4-6(10)11/h5H,4,9H2,1-3H3,(H,10,11)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=41.8791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.54946  SlogP: 0.1301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125928  Sterimol/B1: 2.04489  Sterimol/B2: 3.16543  Sterimol/B3: 4.51623
  Sterimol/B4: 4.82497  Sterimol/L: 12.2285 
 
 Surface and Volume Properties
  Accessible surface: 399.099  Positive charged surface: 269.009  Negative charged surface: 130.089  Volume: 181.125
  Hydrophobic surface: 180.148  Hydrophilic surface: 218.951
 
 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.