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PUBCHEM-ZINC06352197

 MMsINC code: MMs03681801
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-/m0/s1

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Potential Energy
Epot(MMFF94)=8.49697 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: 0.144655  Sterimol/B1: 2.42922  Sterimol/B2: 2.96973  Sterimol/B3: 4.03244
  Sterimol/B4: 6.20559  Sterimol/L: 10.7828 
 
 Surface and Volume Properties
  Accessible surface: 375.174  Positive charged surface: 223.951  Negative charged surface: 151.223  Volume: 177.25
  Hydrophobic surface: 172.815  Hydrophilic surface: 202.359
 
 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:


MMs03681800
PUBCHEM-ZINC06352197