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ACROSORGANICS-ZINC06731712

 MMsINC code: MMs00019129
Type: Neutral
Formula: C4H7NO2
SMILES:   O1CC(NC1=O)C
InChI:   InChI=1/C4H7NO2/c1-3-2-7-4(6)5-3/h3H,2H2,1H3,(H,5,6)/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.2878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.105 g/mol  logS: -0.31598  SlogP: 0.1147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238107  Sterimol/B1: 2.53903  Sterimol/B2: 2.7751  Sterimol/B3: 3.36861
  Sterimol/B4: 3.97325  Sterimol/L: 8.44892 
 
 Surface and Volume Properties
  Accessible surface: 257.227  Positive charged surface: 180.832  Negative charged surface: 76.3949  Volume: 94
  Hydrophobic surface: 129.01  Hydrophilic surface: 128.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.