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PUBCHEM-ZINC04202636

 MMsINC code: MMs03098932
Type: Neutral
Formula: C12H22N2O2
SMILES:   OC(=O)C1CCN(CC1)C1(CCNCC1)C
InChI:   InChI=1/C12H22N2O2/c1-12(4-6-13-7-5-12)14-8-2-10(3-9-14)11(15)16/h10,13H,2-9H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=28.1338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.32 g/mol  logS: -0.43966  SlogP: 0.9251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133775  Sterimol/B1: 2.38046  Sterimol/B2: 2.54385  Sterimol/B3: 4.91434
  Sterimol/B4: 5.0341  Sterimol/L: 13.3987 
 
 Surface and Volume Properties
  Accessible surface: 433.401  Positive charged surface: 343.839  Negative charged surface: 89.5627  Volume: 228.5
  Hydrophobic surface: 295.034  Hydrophilic surface: 138.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03098933
PUBCHEM-ZINC04202636