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PUBCHEM-ZINC05467340

 MMsINC code: MMs03278120
Type: Neutral
Formula: C16H31NO
SMILES:   O=C(NC1CCCCCCC1)C(CCCC)CC
InChI:   InChI=1/C16H31NO/c1-3-5-11-14(4-2)16(18)17-15-12-9-7-6-8-10-13-15/h14-15H,3-13H2,1-2H3,(H,17,18)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=77.9709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.43 g/mol  logS: -4.73647  SlogP: 4.4319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115778  Sterimol/B1: 2.03315  Sterimol/B2: 4.0431  Sterimol/B3: 4.10448
  Sterimol/B4: 8.99986  Sterimol/L: 13.3677 
 
 Surface and Volume Properties
  Accessible surface: 542.667  Positive charged surface: 418.336  Negative charged surface: 124.331  Volume: 293.125
  Hydrophobic surface: 476.209  Hydrophilic surface: 66.458
 
 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.