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ACROSORGANICS-ZINC01680055

 MMsINC code: MMs00010708
Type: Tautomer
Formula: C13H18FN
SMILES:   Fc1ccc(cc1)C1(NC)CCCCC1
InChI:   InChI=1/C13H18FN/c1-15-13(9-3-2-4-10-13)11-5-7-12(14)8-6-11/h5-8,15H,2-4,9-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.292 g/mol  logS: -2.8915  SlogP: 3.516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22857  Sterimol/B1: 2.54638  Sterimol/B2: 2.76908  Sterimol/B3: 4.49595
  Sterimol/B4: 6.26054  Sterimol/L: 12.3514 
 
 Surface and Volume Properties
  Accessible surface: 411.459  Positive charged surface: 285.18  Negative charged surface: 126.28  Volume: 217.125
  Hydrophobic surface: 399.171  Hydrophilic surface: 12.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00010707
ACROSORGANICS-ZINC01680055