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ACDBLOCKS-ZINC03734959

 MMsINC code: MMs00001703
Type: Neutral
Formula: C12H17FN+
SMILES:   Fc1cc(ccc1)C1[NH2+]CCCCC1
InChI:   InChI=1/C12H16FN/c13-11-6-4-5-10(9-11)12-7-2-1-3-8-14-12/h4-6,9,12,14H,1-3,7-8H2/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.273 g/mol  logS: -2.35189  SlogP: 2.0997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166788  Sterimol/B1: 2.70136  Sterimol/B2: 2.96357  Sterimol/B3: 3.99985
  Sterimol/B4: 4.11254  Sterimol/L: 12.3284 
 
 Surface and Volume Properties
  Accessible surface: 407.172  Positive charged surface: 287.23  Negative charged surface: 119.942  Volume: 202.625
  Hydrophobic surface: 374.894  Hydrophilic surface: 32.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00001704
ACDBLOCKS-ZINC03734959