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PUBCHEM-ZINC03760088

 MMsINC code: MMs03073087
Type: Neutral
Formula: C22H24F3NO3
SMILES:   FC(F)(F)c1cc(ccc1)C(N1CC(CCC1)C(O)=O)c1ccccc1OCC
InChI:   InChI=1/C22H24F3NO3/c1-2-29-19-11-4-3-10-18(19)20(26-12-6-8-16(14-26)21(27)28)15-7-5-9-17(13-15)22(23,24)25/h3-5,7,9-11,13,16,20H,2,6,8,12,14H2,1H3,(H,27,28)/t16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.432 g/mol  logS: -4.76307  SlogP: 5.3971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248802  Sterimol/B1: 2.34291  Sterimol/B2: 3.50443  Sterimol/B3: 7.07357
  Sterimol/B4: 7.82528  Sterimol/L: 14.2708 
 
 Surface and Volume Properties
  Accessible surface: 627.218  Positive charged surface: 362.173  Negative charged surface: 265.045  Volume: 368.375
  Hydrophobic surface: 420.41  Hydrophilic surface: 206.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.