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PUBCHEM-ZINC05858878

 MMsINC code: MMs03421278
Type: Ionized
Formula: C20H44NO+
SMILES:   O(CCCCCCCCC(C(C(C)C)C)C(CC[NH3+])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/p+1/t18-,19+,20-/m1/s1

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Potential Energy
Epot(MMFF94)=38.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.578 g/mol  logS: -6.71708  SlogP: 4.93  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378473  Sterimol/B1: 3.95758  Sterimol/B2: 3.98867  Sterimol/B3: 5.84651
  Sterimol/B4: 6.92829  Sterimol/L: 21.0064 
 
 Surface and Volume Properties
  Accessible surface: 718.999  Positive charged surface: 608.015  Negative charged surface: 110.984  Volume: 393.75
  Hydrophobic surface: 551.09  Hydrophilic surface: 167.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03421277
PUBCHEM-ZINC05858878