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NCID-ZINC01587742

 MMsINC code: MMs02243455
Type: Neutral
Formula: C8H11N
SMILES:   n1ccc(cc1)CCC
InChI:   InChI=1/C8H11N/c1-2-3-8-4-6-9-7-5-8/h4-7H,2-3H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.183 g/mol  logS: -1.6311  SlogP: 2.03407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845409  Sterimol/B1: 2.45133  Sterimol/B2: 2.96884  Sterimol/B3: 3.62245
  Sterimol/B4: 3.62292  Sterimol/L: 10.4011 
 
 Surface and Volume Properties
  Accessible surface: 327.723  Positive charged surface: 245.678  Negative charged surface: 82.0457  Volume: 139.75
  Hydrophobic surface: 287.606  Hydrophilic surface: 40.117
 
 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.