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PUBCHEM-ZINC05467344

 MMsINC code: MMs03278121
Type: Neutral
Formula: C16H29NO
SMILES:   O=C(NCCC=1CCCCC=1)C(CCCC)CC
InChI:   InChI=1/C16H29NO/c1-3-5-11-15(4-2)16(18)17-13-12-14-9-7-6-8-10-14/h9,15H,3-8,10-13H2,1-2H3,(H,17,18)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=20.2755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.414 g/mol  logS: -4.20224  SlogP: 4.2095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049288  Sterimol/B1: 2.051  Sterimol/B2: 3.46664  Sterimol/B3: 3.65915
  Sterimol/B4: 8.96574  Sterimol/L: 16.0887 
 
 Surface and Volume Properties
  Accessible surface: 570.832  Positive charged surface: 442.111  Negative charged surface: 128.722  Volume: 288.5
  Hydrophobic surface: 484.269  Hydrophilic surface: 86.563
 
 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.