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ACDBLOCKS-ZINC02582607

 MMsINC code: MMs00001021
Type: Tautomer
Formula: C11H15FN+
SMILES:   Fc1ccccc1CC1[NH2+]CCC1
InChI:   InChI=1/C11H14FN/c12-11-6-2-1-4-9(11)8-10-5-3-7-13-10/h1-2,4,6,10,13H,3,5,7-8H2/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.246 g/mol  logS: -2.00982  SlogP: 1.09397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832193  Sterimol/B1: 2.67197  Sterimol/B2: 2.96818  Sterimol/B3: 3.34609
  Sterimol/B4: 4.82179  Sterimol/L: 12.2444 
 
 Surface and Volume Properties
  Accessible surface: 387.998  Positive charged surface: 271.238  Negative charged surface: 116.761  Volume: 188.25
  Hydrophobic surface: 355.26  Hydrophilic surface: 32.738
 
 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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Parent related molecule:


MMs00001020
ACDBLOCKS-ZINC02582607