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PUBCHEM-ZINC05766997

 MMsINC code: MMs03379926
Type: Neutral
Formula: C11H17N
SMILES:   N#CCC1C(CCC=C1C)(C)C
InChI:   InChI=1/C11H17N/c1-9-5-4-7-11(2,3)10(9)6-8-12/h5,10H,4,6-7H2,1-3H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.264 g/mol  logS: -2.84762  SlogP: 3.28258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273437  Sterimol/B1: 3.16051  Sterimol/B2: 3.50056  Sterimol/B3: 3.61946
  Sterimol/B4: 4.86976  Sterimol/L: 9.83644 
 
 Surface and Volume Properties
  Accessible surface: 357.183  Positive charged surface: 239.777  Negative charged surface: 117.406  Volume: 186.125
  Hydrophobic surface: 250.195  Hydrophilic surface: 106.988
 
 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.