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PUBCHEM-ZINC02047145

MMsINC code: MMs02865277

Type: Ionized
Formula: C4H6NO3-
SMILES:   O=C(N)C(C(=O)[O-])C
InChI:   InChI=1/C4H7NO3/c1-2(3(5)6)4(7)8/h2H,1H3,(H2,5,6)(H,7,8)/p-1/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=-11.6377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.096 g/mol  logS: -0.20908  SlogP: -2.1423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34279  Sterimol/B1: 2.48148  Sterimol/B2: 2.56149  Sterimol/B3: 3.54418
  Sterimol/B4: 4.69168  Sterimol/L: 7.88342 
 
 Surface and Volume Properties
  Accessible surface: 262.122  Positive charged surface: 137.595  Negative charged surface: 124.527  Volume: 98.375
  Hydrophobic surface: 70.6197  Hydrophilic surface: 191.5023
 
 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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MMs02865276
PUBCHEM-ZINC02047145