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BACHEM-ZINC02560860

 MMsINC code: MMs00483978
Type: Neutral
Formula: C13H25NO4
SMILES:   O(C(C)(C)C)C(=O)N(C(CC(C)C)C(O)=O)CC
InChI:   InChI=1/C13H25NO4/c1-7-14(12(17)18-13(4,5)6)10(11(15)16)8-9(2)3/h9-10H,7-8H2,1-6H3,(H,15,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=45.0386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.346 g/mol  logS: -2.59804  SlogP: 2.7427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17354  Sterimol/B1: 2.56175  Sterimol/B2: 3.0536  Sterimol/B3: 5.40961
  Sterimol/B4: 6.58074  Sterimol/L: 14.0829 
 
 Surface and Volume Properties
  Accessible surface: 503.682  Positive charged surface: 352.22  Negative charged surface: 151.462  Volume: 268.375
  Hydrophobic surface: 307.001  Hydrophilic surface: 196.681
 
 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


MMs00483979
BACHEM-ZINC02560860