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PUBCHEM-ZINC05851414

 MMsINC code: MMs03416948
Type: Ionized
Formula: C5H8NO4-
SMILES:   OC1C[NH2+]C(C(=O)[O-])C1[O-]
InChI:   InChI=1/C5H8NO4/c7-2-1-6-3(4(2)8)5(9)10/h2-4,6-7H,1H2,(H,9,10)/q-1/t2-,3+,4+/m1/s1

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Potential Energy
Epot(MMFF94)=36.8322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.122 g/mol  logS: 0.59534  SlogP: -4.1581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.50524  Sterimol/B1: 2.62511  Sterimol/B2: 2.88445  Sterimol/B3: 4.25817
  Sterimol/B4: 4.5733  Sterimol/L: 8.16973 
 
 Surface and Volume Properties
  Accessible surface: 287.451  Positive charged surface: 169.176  Negative charged surface: 118.275  Volume: 120.5
  Hydrophobic surface: 93.7951  Hydrophilic surface: 193.6559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03416947
PUBCHEM-ZINC05851414