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ACROSORGANICS-ZINC01688167

 MMsINC code: MMs00010973
Type: Neutral
Formula: C10H16N+
SMILES:   [NH3+]CCc1cc(ccc1C)C
InChI:   InChI=1/C10H15N/c1-8-3-4-9(2)10(7-8)5-6-11/h3-4,7H,5-6,11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.245 g/mol  logS: -2.03472  SlogP: 1.08781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762092  Sterimol/B1: 2.28262  Sterimol/B2: 2.76102  Sterimol/B3: 2.91435
  Sterimol/B4: 6.62326  Sterimol/L: 11.3413 
 
 Surface and Volume Properties
  Accessible surface: 380.761  Positive charged surface: 276.63  Negative charged surface: 104.131  Volume: 178.625
  Hydrophobic surface: 300.653  Hydrophilic surface: 80.108
 
 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


MMs00010974
ACROSORGANICS-ZINC01688167