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PUBCHEM-ZINC02522594

 MMsINC code: MMs02893333
Type: Neutral
Formula: C9H17NO5
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)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=22.7376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.237 g/mol  logS: -0.81663  SlogP: 0.3467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972518  Sterimol/B1: 3.26155  Sterimol/B2: 3.57514  Sterimol/B3: 3.75628
  Sterimol/B4: 5.79772  Sterimol/L: 12.4239 
 
 Surface and Volume Properties
  Accessible surface: 446.855  Positive charged surface: 307.332  Negative charged surface: 139.523  Volume: 207.625
  Hydrophobic surface: 217.743  Hydrophilic surface: 229.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02893334
PUBCHEM-ZINC02522594