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PUBCHEM-ZINC06030571

 MMsINC code: MMs03503081
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)=13.3578 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: 0.131929  Sterimol/B1: 2.43748  Sterimol/B2: 2.5787  Sterimol/B3: 3.21138
  Sterimol/B4: 5.93149  Sterimol/L: 10.5171 
 
 Surface and Volume Properties
  Accessible surface: 337.972  Positive charged surface: 220.809  Negative charged surface: 117.163  Volume: 154.75
  Hydrophobic surface: 239.622  Hydrophilic surface: 98.35
 
 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.