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PUBCHEM-ZINC05751833

 MMsINC code: MMs03371109
Type: Neutral
Formula: C6H9NO2
SMILES:   O=C1N(C)C(=O)CC1C
InChI:   InChI=1/C6H9NO2/c1-4-3-5(8)7(2)6(4)9/h4H,3H2,1-2H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.15483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.143 g/mol  logS: -0.15888  SlogP: 0.0112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142797  Sterimol/B1: 2.49391  Sterimol/B2: 3.14769  Sterimol/B3: 3.49827
  Sterimol/B4: 4.58163  Sterimol/L: 9.17418 
 
 Surface and Volume Properties
  Accessible surface: 298.274  Positive charged surface: 207.777  Negative charged surface: 90.4973  Volume: 123
  Hydrophobic surface: 196.976  Hydrophilic surface: 101.298
 
 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.