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PUBCHEM-ZINC02525859

 MMsINC code: MMs02893539
Type: Neutral
Formula: C12H21NO4
SMILES:   O(C(C)(C)C)C(=O)N1CCC(C)(C)C1C(O)=O
InChI:   InChI=1/C12H21NO4/c1-11(2,3)17-10(16)13-7-6-12(4,5)8(13)9(14)15/h8H,6-7H2,1-5H3,(H,14,15)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=49.6019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.303 g/mol  logS: -1.66733  SlogP: 2.1066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131216  Sterimol/B1: 2.43244  Sterimol/B2: 3.56939  Sterimol/B3: 4.69559
  Sterimol/B4: 5.26346  Sterimol/L: 12.9252 
 
 Surface and Volume Properties
  Accessible surface: 464.667  Positive charged surface: 326.326  Negative charged surface: 138.341  Volume: 241.875
  Hydrophobic surface: 295.59  Hydrophilic surface: 169.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02893540
PUBCHEM-ZINC02525859