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FRINTON-ZINC04720894

 MMsINC code: MMs01728104
Type: Neutral
Formula: C6H9NO2
SMILES:   O=C1N(CCC1)C(=O)C
InChI:   InChI=1/C6H9NO2/c1-5(8)7-4-2-3-6(7)9/h2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.12669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.143 g/mol  logS: -0.28432  SlogP: 0.1553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960668  Sterimol/B1: 2.69999  Sterimol/B2: 2.75613  Sterimol/B3: 3.42959
  Sterimol/B4: 3.92202  Sterimol/L: 9.5885 
 
 Surface and Volume Properties
  Accessible surface: 295.5  Positive charged surface: 201.413  Negative charged surface: 94.0875  Volume: 122.125
  Hydrophobic surface: 219.727  Hydrophilic surface: 75.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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.