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PUBCHEM-ZINC05158660

 MMsINC code: MMs03214804
Type: Neutral
Formula: C10H15N
SMILES:   N#CCC(CCC=C(C)C)=C
InChI:   InChI=1/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5H,3-4,6-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.237 g/mol  logS: -2.84377  SlogP: 3.20268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890576  Sterimol/B1: 2.2652  Sterimol/B2: 2.57107  Sterimol/B3: 3.43045
  Sterimol/B4: 5.18841  Sterimol/L: 12.7971 
 
 Surface and Volume Properties
  Accessible surface: 394.847  Positive charged surface: 249.146  Negative charged surface: 145.701  Volume: 181.5
  Hydrophobic surface: 275.991  Hydrophilic surface: 118.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.