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PUBCHEM-ZINC05850220

 MMsINC code: MMs03416323
Type: Neutral
Formula: C6H10NO2-
SMILES:   OC(=O)C1CC[N-]CC1
InChI:   InChI=1/C6H10NO2/c8-6(9)5-1-3-7-4-2-5/h5H,1-4H2,(H,8,9)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.1491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.151 g/mol  logS: 0.31343  SlogP: 0.8547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163295  Sterimol/B1: 2.40968  Sterimol/B2: 2.69218  Sterimol/B3: 3.09568
  Sterimol/B4: 5.08639  Sterimol/L: 9.39922 
 
 Surface and Volume Properties
  Accessible surface: 298.103  Positive charged surface: 196.538  Negative charged surface: 101.565  Volume: 123.25
  Hydrophobic surface: 186.471  Hydrophilic surface: 111.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 0
  Chiral centers: 0
 
 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.