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PUBCHEM-ZINC05591031

 MMsINC code: MMs03315690
Type: Neutral
Formula: C14H27NO
SMILES:   O=C(N1CC(CCC1)C)C(CCCC)CC
InChI:   InChI=1/C14H27NO/c1-4-6-9-13(5-2)14(16)15-10-7-8-12(3)11-15/h12-13H,4-11H2,1-3H3/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=23.2319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.376 g/mol  logS: -3.08482  SlogP: 3.4613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100356  Sterimol/B1: 2.33173  Sterimol/B2: 3.20178  Sterimol/B3: 3.72311
  Sterimol/B4: 7.69792  Sterimol/L: 14.1276 
 
 Surface and Volume Properties
  Accessible surface: 495.363  Positive charged surface: 380.732  Negative charged surface: 114.631  Volume: 260.125
  Hydrophobic surface: 410.692  Hydrophilic surface: 84.671
 
 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.