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BACHEM-ZINC01576261

 MMsINC code: MMs00482339
Type: Neutral
Formula: C12H23NO4
SMILES:   O(C(C)(C)C)C(=O)N(C(CC(C)C)C(O)=O)C
InChI:   InChI=1/C12H23NO4/c1-8(2)7-9(10(14)15)13(6)11(16)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,14,15)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=40.7278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.319 g/mol  logS: -2.27083  SlogP: 2.3526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190175  Sterimol/B1: 2.14923  Sterimol/B2: 2.82141  Sterimol/B3: 5.08711
  Sterimol/B4: 6.86761  Sterimol/L: 12.4032 
 
 Surface and Volume Properties
  Accessible surface: 481.06  Positive charged surface: 340.783  Negative charged surface: 140.277  Volume: 253.375
  Hydrophobic surface: 297.55  Hydrophilic surface: 183.51
 
 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


MMs00482340
BACHEM-ZINC01576261