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PUBCHEM-ZINC06030566

 MMsINC code: MMs03503076
Type: Neutral
Formula: C9H13N
SMILES:   N#CC1CCC(=CC1C)C
InChI:   InChI=1/C9H13N/c1-7-3-4-9(6-10)8(2)5-7/h5,8-9H,3-4H2,1-2H3/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.21 g/mol  logS: -1.50373  SlogP: 2.50238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258648  Sterimol/B1: 2.50337  Sterimol/B2: 3.25419  Sterimol/B3: 4.39681
  Sterimol/B4: 5.56051  Sterimol/L: 9.4657 
 
 Surface and Volume Properties
  Accessible surface: 332.486  Positive charged surface: 220.309  Negative charged surface: 112.177  Volume: 154.875
  Hydrophobic surface: 246.597  Hydrophilic surface: 85.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.