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PUBCHEM-ZINC03635502

 MMsINC code: MMs03029561
Type: Ionized
Formula: C11H18N+
SMILES:   [NH+](CC1CCC=CC1)(CC#C)C
InChI:   InChI=1/C11H17N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-5,11H,6-10H2,2H3/p+1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.272 g/mol  logS: -1.39274  SlogP: 0.490608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125851  Sterimol/B1: 1.969  Sterimol/B2: 3.38157  Sterimol/B3: 4.54451
  Sterimol/B4: 4.77445  Sterimol/L: 13.0622 
 
 Surface and Volume Properties
  Accessible surface: 410.132  Positive charged surface: 290.381  Negative charged surface: 119.752  Volume: 200.875
  Hydrophobic surface: 328.957  Hydrophilic surface: 81.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03029560
PUBCHEM-ZINC03635502