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PUBCHEM-ZINC05161044

 MMsINC code: MMs03216518
Type: Neutral
Formula: C9H11N
SMILES:   n1c2CCCc2ccc1C
InChI:   InChI=1/C9H11N/c1-7-5-6-8-3-2-4-9(8)10-7/h5-6H,2-4H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.194 g/mol  logS: -1.01372  SlogP: 1.87866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571084  Sterimol/B1: 2.67752  Sterimol/B2: 2.80624  Sterimol/B3: 3.022
  Sterimol/B4: 4.91397  Sterimol/L: 10.5969 
 
 Surface and Volume Properties
  Accessible surface: 335.984  Positive charged surface: 230.367  Negative charged surface: 105.617  Volume: 147.125
  Hydrophobic surface: 325.223  Hydrophilic surface: 10.761
 
 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.