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PUBCHEM-ZINC05758603

 MMsINC code: MMs03372978
Type: Neutral
Formula: C10H19N
SMILES:   N#CCC(CCCC(C)C)C
InChI:   InChI=1/C10H19N/c1-9(2)5-4-6-10(3)7-8-11/h9-10H,4-7H2,1-3H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.269 g/mol  logS: -3.78358  SlogP: 3.36248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10775  Sterimol/B1: 2.10951  Sterimol/B2: 2.43606  Sterimol/B3: 4.20044
  Sterimol/B4: 4.23655  Sterimol/L: 13.8542 
 
 Surface and Volume Properties
  Accessible surface: 404.286  Positive charged surface: 287.833  Negative charged surface: 116.454  Volume: 188.375
  Hydrophobic surface: 270.987  Hydrophilic surface: 133.299
 
 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: no related molecules available.