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PUBCHEM-ZINC06345331

 MMsINC code: MMs03678808
Type: Neutral
Formula: C24H22F3NO2
SMILES:   FC(F)(F)c1ccc(cc1)C(N1CCCCC1C(O)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C24H22F3NO2/c25-24(26,27)18-13-11-17(12-14-18)22(28-15-4-3-10-21(28)23(29)30)20-9-5-7-16-6-1-2-8-19(16)20/h1-2,5-9,11-14,21-22H,3-4,10,15H2,(H,29,30)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.439 g/mol  logS: -6.70865  SlogP: 6.2941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280262  Sterimol/B1: 3.37044  Sterimol/B2: 3.67463  Sterimol/B3: 6.38765
  Sterimol/B4: 8.80973  Sterimol/L: 13.8731 
 
 Surface and Volume Properties
  Accessible surface: 609.683  Positive charged surface: 327.606  Negative charged surface: 277.477  Volume: 372.125
  Hydrophobic surface: 451.052  Hydrophilic surface: 158.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03678809
PUBCHEM-ZINC06345331