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PUBCHEM-ZINC02043309

 MMsINC code: MMs02864001
Type: Neutral
Formula: C8H13NO2
SMILES:   O=C1N(C(CC)C)C(=O)CC1
InChI:   InChI=1/C8H13NO2/c1-3-6(2)9-7(10)4-5-8(9)11/h6H,3-5H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.22546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -0.8133  SlogP: 0.9339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286879  Sterimol/B1: 2.08935  Sterimol/B2: 3.51657  Sterimol/B3: 4.19938
  Sterimol/B4: 5.90186  Sterimol/L: 9.2183 
 
 Surface and Volume Properties
  Accessible surface: 341.888  Positive charged surface: 221.605  Negative charged surface: 120.283  Volume: 157.25
  Hydrophobic surface: 235.332  Hydrophilic surface: 106.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.