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PUBCHEM-ZINC02019140

MMsINC code: MMs02854794

Type: Neutral
Formula: C12H23N
SMILES:   N(C(CCCCCC)C)(CC#C)C
InChI:   InChI=1/C12H23N/c1-5-7-8-9-10-12(3)13(4)11-6-2/h2,12H,5,7-11H2,1,3-4H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=23.0004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.323 g/mol  logS: -3.32415  SlogP: 2.91031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800904  Sterimol/B1: 3.15228  Sterimol/B2: 3.51033  Sterimol/B3: 4.85714
  Sterimol/B4: 5.42301  Sterimol/L: 13.9345 
 
 Surface and Volume Properties
  Accessible surface: 462.169  Positive charged surface: 331.296  Negative charged surface: 130.872  Volume: 227.375
  Hydrophobic surface: 399.173  Hydrophilic surface: 62.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02854795
PUBCHEM-ZINC02019140