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PUBCHEM-ZINC05599207

 MMsINC code: MMs03319202
Type: Neutral
Formula: C10H15N
SMILES:   N#CC(CC)C=1CCCCC=1
InChI:   InChI=1/C10H15N/c1-2-9(8-11)10-6-4-3-5-7-10/h6,9H,2-5,7H2,1H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.237 g/mol  logS: -2.65225  SlogP: 3.03658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16319  Sterimol/B1: 2.63804  Sterimol/B2: 3.42392  Sterimol/B3: 3.82217
  Sterimol/B4: 4.90728  Sterimol/L: 11.02 
 
 Surface and Volume Properties
  Accessible surface: 363.691  Positive charged surface: 249.185  Negative charged surface: 114.506  Volume: 174.875
  Hydrophobic surface: 270.175  Hydrophilic surface: 93.516
 
 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.