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KEYORGANICS-ZINC02044241

 MMsINC code: MMs02109889
Type: Neutral
Formula: C6H11NO2
SMILES:   O=C(C(NC(=O)C)C)C
InChI:   InChI=1/C6H11NO2/c1-4(5(2)8)7-6(3)9/h4H,1-3H3,(H,7,9)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: -0.43639  SlogP: 0.1  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117214  Sterimol/B1: 2.16136  Sterimol/B2: 2.59833  Sterimol/B3: 3.58665
  Sterimol/B4: 4.82604  Sterimol/L: 10.4515 
 
 Surface and Volume Properties
  Accessible surface: 327.77  Positive charged surface: 199.54  Negative charged surface: 128.23  Volume: 132.875
  Hydrophobic surface: 221.212  Hydrophilic surface: 106.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.