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ACROSORGANICS-ZINC01680684

 MMsINC code: MMs00010749
Type: Neutral
Formula: C8H12N+
SMILES:   [NH3+]Cc1ccc(cc1)C
InChI:   InChI=1/C8H11N/c1-7-2-4-8(6-9)5-3-7/h2-5H,6,9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.191 g/mol  logS: -1.49933  SlogP: 1.00332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723681  Sterimol/B1: 2.44818  Sterimol/B2: 2.83083  Sterimol/B3: 3.64891
  Sterimol/B4: 3.64944  Sterimol/L: 10.7781 
 
 Surface and Volume Properties
  Accessible surface: 329.696  Positive charged surface: 240.933  Negative charged surface: 88.7628  Volume: 141.125
  Hydrophobic surface: 248.785  Hydrophilic surface: 80.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00010750
ACROSORGANICS-ZINC01680684