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PUBCHEM-ZINC02562476

 MMsINC code: MMs02901566
Type: Ionized
Formula: C9H16NO5-
SMILES:   O(C(C)(C)C)C(=O)NC(CC(=O)[O-])CO
InChI:   InChI=1/C9H17NO5/c1-9(2,3)15-8(14)10-6(5-11)4-7(12)13/h6,11H,4-5H2,1-3H3,(H,10,14)(H,12,13)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-4.85328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.229 g/mol  logS: -0.75723  SlogP: -0.988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125951  Sterimol/B1: 2.59548  Sterimol/B2: 2.67085  Sterimol/B3: 4.19815
  Sterimol/B4: 5.73529  Sterimol/L: 11.8152 
 
 Surface and Volume Properties
  Accessible surface: 432.626  Positive charged surface: 277.099  Negative charged surface: 155.526  Volume: 204.5
  Hydrophobic surface: 234.425  Hydrophilic surface: 198.201
 
 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:


MMs02901565
PUBCHEM-ZINC02562476