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PUBCHEM-ZINC06760922

 MMsINC code: MMs03854192
Type: Neutral
Formula: C12H24N2O2
SMILES:   OC(=O)CNCCCCC1CCC(N)CC1
InChI:   InChI=1/C12H24N2O2/c13-11-6-4-10(5-7-11)3-1-2-8-14-9-12(15)16/h10-11,14H,1-9,13H2,(H,15,16)/t10-,11-

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Potential Energy
Epot(MMFF94)=20.4307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.336 g/mol  logS: -1.30914  SlogP: 1.3484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312049  Sterimol/B1: 2.43227  Sterimol/B2: 2.92744  Sterimol/B3: 3.03239
  Sterimol/B4: 5.31564  Sterimol/L: 17.9851 
 
 Surface and Volume Properties
  Accessible surface: 498.175  Positive charged surface: 398.518  Negative charged surface: 99.6567  Volume: 244.125
  Hydrophobic surface: 319.999  Hydrophilic surface: 178.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03854193
PUBCHEM-ZINC06760922