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PUBCHEM-ZINC06487356

 MMsINC code: MMs03762197
Type: Neutral
Formula: C4H8NO3-
SMILES:   OC(C([NH-])C(O)=O)C
InChI:   InChI=1/C4H8NO3/c1-2(6)3(5)4(7)8/h2-3,5-6H,1H3,(H,7,8)/q-1/t2-,3-/m0/s1

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Potential Energy
Epot(MMFF94)=42.0495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.112 g/mol  logS: 0.5732  SlogP: -0.8967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157005  Sterimol/B1: 2.95284  Sterimol/B2: 2.96232  Sterimol/B3: 3.35624
  Sterimol/B4: 3.99355  Sterimol/L: 8.84494 
 
 Surface and Volume Properties
  Accessible surface: 276.116  Positive charged surface: 168.259  Negative charged surface: 107.857  Volume: 106
  Hydrophobic surface: 82.1088  Hydrophilic surface: 194.0072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.