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PUBCHEM-ZINC05858836

 MMsINC code: MMs03421260
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+/m1/s1

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Potential Energy
Epot(MMFF94)=89.0218 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: 0.0405086  Sterimol/B1: 3.80929  Sterimol/B2: 3.84765  Sterimol/B3: 4.166
  Sterimol/B4: 6.4672  Sterimol/L: 22.8593 
 
 Surface and Volume Properties
  Accessible surface: 700.123  Positive charged surface: 563.061  Negative charged surface: 137.062  Volume: 379.75
  Hydrophobic surface: 533.068  Hydrophilic surface: 167.055
 
 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


MMs03421261
PUBCHEM-ZINC05858836