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BACHEM-ZINC02392266

 MMsINC code: MMs00483123
Type: Neutral
Formula: C11H19NO4
SMILES:   O(C(C)(C)C)C(=O)NC(CC1CC1)C(O)=O
InChI:   InChI=1/C11H19NO4/c1-11(2,3)16-10(15)12-8(9(13)14)6-7-4-5-7/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=37.0421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.276 g/mol  logS: -2.27478  SlogP: 1.7644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957149  Sterimol/B1: 2.14155  Sterimol/B2: 3.16571  Sterimol/B3: 4.63329
  Sterimol/B4: 6.6907  Sterimol/L: 12.9556 
 
 Surface and Volume Properties
  Accessible surface: 478.63  Positive charged surface: 318.685  Negative charged surface: 159.945  Volume: 226.75
  Hydrophobic surface: 261.791  Hydrophilic surface: 216.839
 
 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


MMs00483124
BACHEM-ZINC02392266