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PUBCHEM-ZINC03746242

 MMsINC code: MMs03068325
Type: Neutral
Formula: C18H13F4NO4
SMILES:   Fc1cc(ccc1OC)-c1[nH]c2c(cc(OC(F)(F)F)cc2)c1CC(O)=O
InChI:   InChI=1/C18H13F4NO4/c1-26-15-5-2-9(6-13(15)19)17-12(8-16(24)25)11-7-10(27-18(20,21)22)3-4-14(11)23-17/h2-7,23H,8H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.297 g/mol  logS: -5.63552  SlogP: 4.92817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310837  Sterimol/B1: 2.83184  Sterimol/B2: 3.27769  Sterimol/B3: 3.38891
  Sterimol/B4: 7.27389  Sterimol/L: 18.5044 
 
 Surface and Volume Properties
  Accessible surface: 573.252  Positive charged surface: 284.766  Negative charged surface: 284.561  Volume: 309.625
  Hydrophobic surface: 343.618  Hydrophilic surface: 229.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03068326
PUBCHEM-ZINC03746242