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CHEMBRIDGE-ZINC04986017

 MMsINC code: MMs00819810
Type: Neutral
Formula: C19H22F3NO
SMILES:   FC(F)(F)c1cc(ccc1)CC(NCCc1ccc(OC)cc1)C
InChI:   InChI=1/C19H22F3NO/c1-14(12-16-4-3-5-17(13-16)19(20,21)22)23-11-10-15-6-8-18(24-2)9-7-15/h3-9,13-14,23H,10-12H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.385 g/mol  logS: -4.45036  SlogP: 4.78874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970955  Sterimol/B1: 2.21115  Sterimol/B2: 2.6139  Sterimol/B3: 5.66361
  Sterimol/B4: 9.0091  Sterimol/L: 16.4713 
 
 Surface and Volume Properties
  Accessible surface: 609.773  Positive charged surface: 351.921  Negative charged surface: 257.852  Volume: 322.125
  Hydrophobic surface: 463.549  Hydrophilic surface: 146.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00819811
CHEMBRIDGE-ZINC04986017