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ACROSORGANICS-ZINC01699965

 MMsINC code: MMs00011343
Type: Neutral
Formula: C8H11N
SMILES:   N(C)c1ccccc1C
InChI:   InChI=1/C8H11N/c1-7-5-3-4-6-8(7)9-2/h3-6,9H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.183 g/mol  logS: -1.34181  SlogP: 2.03672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408013  Sterimol/B1: 1.969  Sterimol/B2: 2.38105  Sterimol/B3: 2.51211
  Sterimol/B4: 6.82857  Sterimol/L: 9.77442 
 
 Surface and Volume Properties
  Accessible surface: 319.337  Positive charged surface: 220.982  Negative charged surface: 98.3543  Volume: 139.625
  Hydrophobic surface: 305.474  Hydrophilic surface: 13.863
 
 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.