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PUBCHEM-ZINC06352198

 MMsINC code: MMs03681803
Type: Ionized
Formula: C8H14NO4-
SMILES:   O=C([O-])C(CC(C)C)CN(O)C=O
InChI:   InChI=1/C8H15NO4/c1-6(2)3-7(8(11)12)4-9(13)5-10/h5-7,13H,3-4H2,1-2H3,(H,11,12)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=16.6345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.203 g/mol  logS: -1.34842  SlogP: -0.7538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23603  Sterimol/B1: 2.06034  Sterimol/B2: 3.41418  Sterimol/B3: 4.79179
  Sterimol/B4: 5.09411  Sterimol/L: 11.1241 
 
 Surface and Volume Properties
  Accessible surface: 388.632  Positive charged surface: 235.567  Negative charged surface: 153.064  Volume: 179.875
  Hydrophobic surface: 177.653  Hydrophilic surface: 210.979
 
 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:


MMs03681802
PUBCHEM-ZINC06352198