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PUBCHEM-ZINC05822009

 MMsINC code: MMs03401044
Type: Neutral
Formula: C10H19N
SMILES:   N(C(CCCC)C)(CC#C)C
InChI:   InChI=1/C10H19N/c1-5-7-8-10(3)11(4)9-6-2/h2,10H,5,7-9H2,1,3-4H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=21.2923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.269 g/mol  logS: -2.29371  SlogP: 2.13011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170508  Sterimol/B1: 3.42743  Sterimol/B2: 3.43722  Sterimol/B3: 4.82983
  Sterimol/B4: 5.41059  Sterimol/L: 11.0627 
 
 Surface and Volume Properties
  Accessible surface: 404.832  Positive charged surface: 282.264  Negative charged surface: 122.567  Volume: 191.5
  Hydrophobic surface: 344.592  Hydrophilic surface: 60.24
 
 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


MMs03401045
PUBCHEM-ZINC05822009