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ACROSORGANICS-ZINC02015949

 MMsINC code: MMs00012361
Type: Neutral
Formula: C8H12N+
SMILES:   [NH3+]Cc1cc(ccc1)C
InChI:   InChI=1/C8H11N/c1-7-3-2-4-8(5-7)6-9/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)=17.0713 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: 0.0842752  Sterimol/B1: 2.45593  Sterimol/B2: 2.53242  Sterimol/B3: 2.76486
  Sterimol/B4: 5.78652  Sterimol/L: 10.1359 
 
 Surface and Volume Properties
  Accessible surface: 329.17  Positive charged surface: 239.559  Negative charged surface: 89.6104  Volume: 142.375
  Hydrophobic surface: 250.237  Hydrophilic surface: 78.933
 
 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


MMs00012362
ACROSORGANICS-ZINC02015949