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PUBCHEM-ZINC04759557

 MMsINC code: MMs03166772
Type: Ionized
Formula: C6H10NO3-
SMILES:   O=C([O-])C(NC=O)C(C)C
InChI:   InChI=1/C6H11NO3/c1-4(2)5(6(9)10)7-3-8/h3-5H,1-2H3,(H,7,8)(H,9,10)/p-1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=18.6147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.15 g/mol  logS: -0.64643  SlogP: -1.4931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.408794  Sterimol/B1: 2.55753  Sterimol/B2: 2.9253  Sterimol/B3: 4.34293
  Sterimol/B4: 4.90933  Sterimol/L: 9.05077 
 
 Surface and Volume Properties
  Accessible surface: 318.779  Positive charged surface: 195.765  Negative charged surface: 123.014  Volume: 138.75
  Hydrophobic surface: 137.025  Hydrophilic surface: 181.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03166771
PUBCHEM-ZINC04759557