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PUBCHEM-ZINC04520858

 MMsINC code: MMs03127616
Type: Neutral
Formula: C9H11N
SMILES:   n1cc2CCCCc2cc1
InChI:   InChI=1/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h5-7H,1-4H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.194 g/mol  logS: -1.68953  SlogP: 1.96034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976693  Sterimol/B1: 2.78405  Sterimol/B2: 2.89487  Sterimol/B3: 2.98916
  Sterimol/B4: 5.24767  Sterimol/L: 9.92841 
 
 Surface and Volume Properties
  Accessible surface: 317.66  Positive charged surface: 247.594  Negative charged surface: 70.0661  Volume: 145.125
  Hydrophobic surface: 301.653  Hydrophilic surface: 16.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.