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PUBCHEM-ZINC05858825

 MMsINC code: MMs03421254
Type: Neutral
Formula: C20H43NO
SMILES:   O(CCCCCCCCC(C(C(C)C)C)C(CCN)C)CC
InChI:   InChI=1/C20H43NO/c1-6-22-16-12-10-8-7-9-11-13-20(18(4)14-15-21)19(5)17(2)3/h17-20H,6-16,21H2,1-5H3/t18-,19-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=90.4754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.57 g/mol  logS: -6.74147  SlogP: 5.6468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419289  Sterimol/B1: 3.66524  Sterimol/B2: 3.94514  Sterimol/B3: 5.788
  Sterimol/B4: 6.94416  Sterimol/L: 20.7358 
 
 Surface and Volume Properties
  Accessible surface: 694.831  Positive charged surface: 559.468  Negative charged surface: 135.363  Volume: 379.375
  Hydrophobic surface: 529.435  Hydrophilic surface: 165.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03421255
PUBCHEM-ZINC05858825