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PUBCHEM-ZINC05954961

 MMsINC code: MMs03458794
Type: Neutral
Formula: C14H27NO
SMILES:   OC1(CC(N(C2C1CCCC2)CC)C)CC
InChI:   InChI=1/C14H27NO/c1-4-14(16)10-11(3)15(5-2)13-9-7-6-8-12(13)14/h11-13,16H,4-10H2,1-3H3/t11-,12+,13+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=46.6488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.376 g/mol  logS: -2.1656  SlogP: 2.8004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186373  Sterimol/B1: 3.0988  Sterimol/B2: 3.49747  Sterimol/B3: 4.86299
  Sterimol/B4: 6.32771  Sterimol/L: 11.7615 
 
 Surface and Volume Properties
  Accessible surface: 436.614  Positive charged surface: 337.282  Negative charged surface: 99.332  Volume: 249.75
  Hydrophobic surface: 351.539  Hydrophilic surface: 85.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03458795
PUBCHEM-ZINC05954961