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PUBCHEM-ZINC04523390

 MMsINC code: MMs03128094
Type: Neutral
Formula: C12H23NO4
SMILES:   O(C(C)(C)C)C(=O)C(N)CC(OC(C)(C)C)=O
InChI:   InChI=1/C12H23NO4/c1-11(2,3)16-9(14)7-8(13)10(15)17-12(4,5)6/h8H,7,13H2,1-6H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=71.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.319 g/mol  logS: -1.94342  SlogP: 1.3872  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0763229  Sterimol/B1: 2.04298  Sterimol/B2: 3.30039  Sterimol/B3: 4.81032
  Sterimol/B4: 5.12786  Sterimol/L: 14.9102 
 
 Surface and Volume Properties
  Accessible surface: 508.514  Positive charged surface: 359.655  Negative charged surface: 148.859  Volume: 253.125
  Hydrophobic surface: 314.595  Hydrophilic surface: 193.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.