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PUBCHEM-ZINC02389504

 MMsINC code: MMs02886906
Type: Neutral
Formula: C9H17NO4
SMILES:   O(C(C)(C)C)C(=O)NCC(C(O)=O)C
InChI:   InChI=1/C9H17NO4/c1-6(7(11)12)5-10-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=4.69818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: -0.90109  SlogP: 1.2318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774047  Sterimol/B1: 2.11728  Sterimol/B2: 3.15619  Sterimol/B3: 3.47931
  Sterimol/B4: 5.0293  Sterimol/L: 14.0518 
 
 Surface and Volume Properties
  Accessible surface: 429.568  Positive charged surface: 292.996  Negative charged surface: 136.572  Volume: 199
  Hydrophobic surface: 225.839  Hydrophilic surface: 203.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02886907
PUBCHEM-ZINC02389504