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PUBCHEM-ZINC04534300

 MMsINC code: MMs03130979
Type: Ionized
Formula: C10H16NO6-
SMILES:   O(C(C)(C)C)C(=O)NC(CC(OC)=O)C(=O)[O-]
InChI:   InChI=1/C10H17NO6/c1-10(2,3)17-9(15)11-6(8(13)14)5-7(12)16-4/h6H,5H2,1-4H3,(H,11,15)(H,13,14)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=10.2291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.239 g/mol  logS: -1.36794  SlogP: -0.8073  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134536  Sterimol/B1: 3.13172  Sterimol/B2: 3.98156  Sterimol/B3: 3.9937
  Sterimol/B4: 6.42935  Sterimol/L: 11.9366 
 
 Surface and Volume Properties
  Accessible surface: 450.201  Positive charged surface: 288.577  Negative charged surface: 161.624  Volume: 225.375
  Hydrophobic surface: 248.411  Hydrophilic surface: 201.79
 
 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:


MMs03130978
PUBCHEM-ZINC04534300