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BACHEM-ZINC02560846

 MMsINC code: MMs00483960
Type: Neutral
Formula: C11H19NO4
SMILES:   O(C(C)(C)C)C(=O)NC(CC(C)=C)C(O)=O
InChI:   InChI=1/C11H19NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h8H,1,6H2,2-5H3,(H,12,15)(H,13,14)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=32.5304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.276 g/mol  logS: -1.8394  SlogP: 1.9305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132423  Sterimol/B1: 2.29046  Sterimol/B2: 2.89744  Sterimol/B3: 4.66465
  Sterimol/B4: 7.06037  Sterimol/L: 12.56 
 
 Surface and Volume Properties
  Accessible surface: 469.432  Positive charged surface: 299.135  Negative charged surface: 170.297  Volume: 230
  Hydrophobic surface: 273.821  Hydrophilic surface: 195.611
 
 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


MMs00483961
BACHEM-ZINC02560846