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BACHEM-ZINC02555009

 MMsINC code: MMs00483600
Type: Neutral
Formula: C11H19NO6
SMILES:   O(C(C)(C)C)C(=O)NC(CCC(OC)=O)C(O)=O
InChI:   InChI=1/C11H19NO6/c1-11(2,3)18-10(16)12-7(9(14)15)5-6-8(13)17-4/h7H,5-6H2,1-4H3,(H,12,16)(H,14,15)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=27.1211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.274 g/mol  logS: -1.30926  SlogP: 0.9175  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0634328  Sterimol/B1: 3.38408  Sterimol/B2: 3.4982  Sterimol/B3: 5.05898
  Sterimol/B4: 5.54244  Sterimol/L: 14.7698 
 
 Surface and Volume Properties
  Accessible surface: 513.722  Positive charged surface: 361.299  Negative charged surface: 152.423  Volume: 243.875
  Hydrophobic surface: 294.391  Hydrophilic surface: 219.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00483601
BACHEM-ZINC02555009