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ACROSORGANICS-ZINC01286248

 MMsINC code: MMs00008709
Type: Neutral
Formula: C8H11N
SMILES:   Nc1ccc(cc1)CC
InChI:   InChI=1/C8H11N/c1-2-7-3-5-8(9)6-4-7/h3-6H,2,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.183 g/mol  logS: -2.0949  SlogP: 1.83117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728258  Sterimol/B1: 2.04907  Sterimol/B2: 3.39772  Sterimol/B3: 3.62248
  Sterimol/B4: 3.62477  Sterimol/L: 10.8354 
 
 Surface and Volume Properties
  Accessible surface: 324.497  Positive charged surface: 212.447  Negative charged surface: 112.05  Volume: 136.5
  Hydrophobic surface: 239.538  Hydrophilic surface: 84.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.