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PUBCHEM-ZINC05591028

 MMsINC code: MMs03315687
Type: Neutral
Formula: C14H27NO
SMILES:   O=C(N1CCCCC1C)C(CCCC)CC
InChI:   InChI=1/C14H27NO/c1-4-6-10-13(5-2)14(16)15-11-8-7-9-12(15)3/h12-13H,4-11H2,1-3H3/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=47.7427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.376 g/mol  logS: -3.21026  SlogP: 3.6038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136812  Sterimol/B1: 3.09035  Sterimol/B2: 3.46852  Sterimol/B3: 3.88023
  Sterimol/B4: 7.17514  Sterimol/L: 13.291 
 
 Surface and Volume Properties
  Accessible surface: 481.863  Positive charged surface: 374.236  Negative charged surface: 107.627  Volume: 257.75
  Hydrophobic surface: 412.891  Hydrophilic surface: 68.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.