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ASINEX-ZINC03882745

 MMsINC code: MMs00291755
Type: Neutral
Formula: C7H14N2O2
SMILES:   OC(=O)CN1CCN(CC1)C
InChI:   InChI=1/C7H14N2O2/c1-8-2-4-9(5-3-8)6-7(10)11/h2-6H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.201 g/mol  logS: 0.469  SlogP: -0.6816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851144  Sterimol/B1: 2.8859  Sterimol/B2: 3.09255  Sterimol/B3: 3.1639
  Sterimol/B4: 4.28619  Sterimol/L: 11.7856 
 
 Surface and Volume Properties
  Accessible surface: 349.127  Positive charged surface: 298.66  Negative charged surface: 50.4669  Volume: 158.875
  Hydrophobic surface: 249.759  Hydrophilic surface: 99.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.