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OAKWOOD-ZINC02382869

 MMsINC code: MMs02543500
Type: Neutral
Formula: C11H14FN
SMILES:   Fc1ccc(cc1)C1CCNCC1
InChI:   InChI=1/C11H14FN/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-4,10,13H,5-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.238 g/mol  logS: -1.90877  SlogP: 2.2927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179639  Sterimol/B1: 2.5037  Sterimol/B2: 3.6137  Sterimol/B3: 3.63524
  Sterimol/B4: 5.1174  Sterimol/L: 11.7472 
 
 Surface and Volume Properties
  Accessible surface: 374.815  Positive charged surface: 256.591  Negative charged surface: 118.224  Volume: 183.125
  Hydrophobic surface: 344.61  Hydrophilic surface: 30.205
 
 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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Ions/Tautomers related molecules


MMs02543501
OAKWOOD-ZINC02382869