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ACROSORGANICS-ZINC01090563

 MMsINC code: MMs00008665
Type: Tautomer
Formula: C8H11N
SMILES:   N(Cc1ccccc1)C
InChI:   InChI=1/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.183 g/mol  logS: -1.12538  SlogP: 1.6724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645968  Sterimol/B1: 2.42895  Sterimol/B2: 3.09017  Sterimol/B3: 3.59292
  Sterimol/B4: 3.69288  Sterimol/L: 10.9584 
 
 Surface and Volume Properties
  Accessible surface: 328.994  Positive charged surface: 235.057  Negative charged surface: 93.937  Volume: 139.125
  Hydrophobic surface: 301.282  Hydrophilic surface: 27.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00008664
ACROSORGANICS-ZINC01090563