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BACHEM-ZINC02569777

 MMsINC code: MMs00484389
Type: Neutral
Formula: C9H15NO6
SMILES:   O(C(C)(C)C)C(=O)NC(CC(O)=O)C(O)=O
InChI:   InChI=1/C9H15NO6/c1-9(2,3)16-8(15)10-5(7(13)14)4-6(11)12/h5H,4H2,1-3H3,(H,10,15)(H,11,12)(H,13,14)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=14.4928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.22 g/mol  logS: -0.69516  SlogP: 0.439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981378  Sterimol/B1: 2.14218  Sterimol/B2: 3.90003  Sterimol/B3: 4.69127
  Sterimol/B4: 5.79328  Sterimol/L: 12.1885 
 
 Surface and Volume Properties
  Accessible surface: 445.1  Positive charged surface: 282.634  Negative charged surface: 162.466  Volume: 205.625
  Hydrophobic surface: 179.52  Hydrophilic surface: 265.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs00484390
BACHEM-ZINC02569777