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PUBCHEM-ZINC06007855

 MMsINC code: MMs03486187
Type: Ionized
Formula: C8H12NO3-
SMILES:   O=C(C\C(=N/C(C(=O)[O-])C)\C)C
InChI:   InChI=1/C8H13NO3/c1-5(4-6(2)10)9-7(3)8(11)12/h7H,4H2,1-3H3,(H,11,12)/p-1/b9-5-/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=41.6012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.188 g/mol  logS: -0.82815  SlogP: -0.4352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.261699  Sterimol/B1: 2.46899  Sterimol/B2: 3.30576  Sterimol/B3: 5.2925
  Sterimol/B4: 5.39442  Sterimol/L: 10.0742 
 
 Surface and Volume Properties
  Accessible surface: 376.543  Positive charged surface: 213.885  Negative charged surface: 162.658  Volume: 169
  Hydrophobic surface: 237.316  Hydrophilic surface: 139.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03486184
PUBCHEM-ZINC06007855