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FDA-ZINC01482197

 MMsINC code: MMs01725446
Type: Neutral
Formula: C9H12N+
SMILES:   [NH3+]C1CC1c1ccccc1
InChI:   InChI=1/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/p+1/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.202 g/mol  logS: -1.31205  SlogP: 0.7844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599316  Sterimol/B1: 2.75025  Sterimol/B2: 3.17555  Sterimol/B3: 3.58095
  Sterimol/B4: 4.00311  Sterimol/L: 11.1184 
 
 Surface and Volume Properties
  Accessible surface: 351.558  Positive charged surface: 242.822  Negative charged surface: 108.736  Volume: 154.125
  Hydrophobic surface: 259.686  Hydrophilic surface: 91.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01725447
FDA-ZINC01482197