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ENAMINE-ZINC03219801

 MMsINC code: MMs01312674
Type: Neutral
Formula: C11H14FN
SMILES:   FC1(C2CC3CC1CC(C2)C3)C#N
InChI:   InChI=1/C11H14FN/c12-11(6-13)9-2-7-1-8(4-9)5-10(11)3-7/h7-10H,1-5H2/t7-,8+,9-,10+,11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.238 g/mol  logS: -2.99264  SlogP: 3.09428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.730158  Sterimol/B1: 3.16319  Sterimol/B2: 3.62443  Sterimol/B3: 3.6259
  Sterimol/B4: 4.7667  Sterimol/L: 9.7498 
 
 Surface and Volume Properties
  Accessible surface: 338.666  Positive charged surface: 227.269  Negative charged surface: 111.397  Volume: 176.25
  Hydrophobic surface: 254.756  Hydrophilic surface: 83.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.