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BACHEM-ZINC02517130

 MMsINC code: MMs00483327
Type: Neutral
Formula: C10H17NO6
SMILES:   O(C(=O)C)CC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C10H17NO6/c1-6(12)16-5-7(8(13)14)11-9(15)17-10(2,3)4/h7H,5H2,1-4H3,(H,11,15)(H,13,14)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=25.1672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.247 g/mol  logS: -1.23293  SlogP: 0.5274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102495  Sterimol/B1: 2.30942  Sterimol/B2: 2.86159  Sterimol/B3: 4.22033
  Sterimol/B4: 6.42137  Sterimol/L: 14.1462 
 
 Surface and Volume Properties
  Accessible surface: 488.277  Positive charged surface: 323.304  Negative charged surface: 164.973  Volume: 227.25
  Hydrophobic surface: 274.641  Hydrophilic surface: 213.636
 
 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


MMs00483328
BACHEM-ZINC02517130