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PUBCHEM-ZINC05601066

 MMsINC code: MMs03320568
Type: Neutral
Formula: C11H15N
SMILES:   N#CC(CC=C)C=1CCCCC=1
InChI:   InChI=1/C11H15N/c1-2-6-11(9-12)10-7-4-3-5-8-10/h2,7,11H,1,3-6,8H2/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.248 g/mol  logS: -2.81487  SlogP: 3.20268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159637  Sterimol/B1: 2.69282  Sterimol/B2: 2.7468  Sterimol/B3: 4.77212
  Sterimol/B4: 4.94648  Sterimol/L: 12.3433 
 
 Surface and Volume Properties
  Accessible surface: 391.481  Positive charged surface: 246.847  Negative charged surface: 144.634  Volume: 187.125
  Hydrophobic surface: 268.066  Hydrophilic surface: 123.415
 
 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.