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SIAL-ZINC04824684

 MMsINC code: MMs03926063
Type: Neutral
Formula: C14H27N
SMILES:   N1(CCCCC1)C(\C=C\C(CCC)C)C
InChI:   InChI=1/C14H27N/c1-4-8-13(2)9-10-14(3)15-11-6-5-7-12-15/h9-10,13-14H,4-8,11-12H2,1-3H3/b10-9+/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=21.1397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.377 g/mol  logS: -3.4573  SlogP: 3.8532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831143  Sterimol/B1: 3.40127  Sterimol/B2: 3.76838  Sterimol/B3: 3.95879
  Sterimol/B4: 4.71008  Sterimol/L: 15.5573 
 
 Surface and Volume Properties
  Accessible surface: 501.499  Positive charged surface: 395.8  Negative charged surface: 105.699  Volume: 253
  Hydrophobic surface: 428.272  Hydrophilic surface: 73.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03926064
SIAL-ZINC04824684