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ENAMINE-ZINC05442751

 MMsINC code: MMs01612715
Type: Neutral
Formula: C19H22F3NO2
SMILES:   FC(F)(F)c1cc(OCC(=O)NC23CC4CC(C2)CC(C3)C4)ccc1
InChI:   InChI=1/C19H22F3NO2/c20-19(21,22)15-2-1-3-16(7-15)25-11-17(24)23-18-8-12-4-13(9-18)6-14(5-12)10-18/h1-3,7,12-14H,4-6,8-11H2,(H,23,24)/t12-,13+,14-,18-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.384 g/mol  logS: -5.49086  SlogP: 4.4807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530313  Sterimol/B1: 2.52813  Sterimol/B2: 3.62273  Sterimol/B3: 3.62613
  Sterimol/B4: 5.93196  Sterimol/L: 17.3502 
 
 Surface and Volume Properties
  Accessible surface: 573.066  Positive charged surface: 344.494  Negative charged surface: 228.572  Volume: 312
  Hydrophobic surface: 427.957  Hydrophilic surface: 145.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.