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BACHEM-ZINC02517130

 MMsINC code: MMs00483328
Type: Ionized
Formula: C10H16NO6-
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)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=10.9568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.239 g/mol  logS: -1.49338  SlogP: -0.8073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137967  Sterimol/B1: 2.27268  Sterimol/B2: 3.42583  Sterimol/B3: 3.93231
  Sterimol/B4: 7.24246  Sterimol/L: 12.0924 
 
 Surface and Volume Properties
  Accessible surface: 485.534  Positive charged surface: 296.874  Negative charged surface: 188.66  Volume: 225.5
  Hydrophobic surface: 273.925  Hydrophilic surface: 211.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00483327
BACHEM-ZINC02517130