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PUBCHEM-ZINC03870283

MMsINC code: MMs03079434

Type: Ionized
Formula: C5H6NO2-
SMILES:   O=C([O-])C1N=CCC1
InChI:   InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=36.8627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.108 g/mol  logS: -0.20668  SlogP: -1.0305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207775  Sterimol/B1: 2.87084  Sterimol/B2: 2.94947  Sterimol/B3: 3.1966
  Sterimol/B4: 3.64489  Sterimol/L: 8.61527 
 
 Surface and Volume Properties
  Accessible surface: 270.251  Positive charged surface: 163.481  Negative charged surface: 106.77  Volume: 102.125
  Hydrophobic surface: 138.02  Hydrophilic surface: 132.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs03079433
PUBCHEM-ZINC03870283