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PUBCHEM-ZINC05466971

 MMsINC code: MMs03278021
Type: Neutral
Formula: C16H31NO
SMILES:   O=C(NCC(CCCC)CC)CCC1CCCC1
InChI:   InChI=1/C16H31NO/c1-3-5-8-14(4-2)13-17-16(18)12-11-15-9-6-7-10-15/h14-15H,3-13H2,1-2H3,(H,17,18)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=27.2985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.43 g/mol  logS: -5.23793  SlogP: 4.2894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372682  Sterimol/B1: 2.51305  Sterimol/B2: 3.4001  Sterimol/B3: 3.88677
  Sterimol/B4: 4.41799  Sterimol/L: 19.4748 
 
 Surface and Volume Properties
  Accessible surface: 579.466  Positive charged surface: 452.324  Negative charged surface: 127.142  Volume: 296.5
  Hydrophobic surface: 494.213  Hydrophilic surface: 85.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.