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PUBCHEM-ZINC04534227

 MMsINC code: MMs03130950
Type: Ionized
Formula: C9H16NO5-
SMILES:   O(C(C)(C)C)C(=O)NC(CCO)C(=O)[O-]
InChI:   InChI=1/C9H17NO5/c1-9(2,3)15-8(14)10-6(4-5-11)7(12)13/h6,11H,4-5H2,1-3H3,(H,10,14)(H,12,13)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=13.8788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.229 g/mol  logS: -1.07708  SlogP: -0.988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127977  Sterimol/B1: 2.85936  Sterimol/B2: 3.4916  Sterimol/B3: 3.74997
  Sterimol/B4: 6.13624  Sterimol/L: 11.8728 
 
 Surface and Volume Properties
  Accessible surface: 434.767  Positive charged surface: 278.851  Negative charged surface: 155.916  Volume: 205.125
  Hydrophobic surface: 218.464  Hydrophilic surface: 216.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03130949
PUBCHEM-ZINC04534227