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PUBCHEM-ZINC06199993

 MMsINC code: MMs03607415
Type: Neutral
Formula: C23H18F3NO2
SMILES:   FC(F)(F)c1ccc(cc1)\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(O)=O)C
InChI:   InChI=1/C23H18F3NO2/c1-13-10-15(12-14-6-8-16(9-7-14)23(24,25)26)21-18(11-13)20(22(28)29)17-4-2-3-5-19(17)27-21/h2-9,12-13H,10-11H2,1H3,(H,28,29)/b15-12+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.396 g/mol  logS: -6.50539  SlogP: 6.38617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038852  Sterimol/B1: 2.19605  Sterimol/B2: 2.80724  Sterimol/B3: 3.56359
  Sterimol/B4: 9.41045  Sterimol/L: 17.1734 
 
 Surface and Volume Properties
  Accessible surface: 616.353  Positive charged surface: 298.033  Negative charged surface: 313.059  Volume: 350.5
  Hydrophobic surface: 392.157  Hydrophilic surface: 224.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03607416
PUBCHEM-ZINC06199993