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PUBCHEM-ZINC03746178

 MMsINC code: MMs03068270
Type: Ionized
Formula: C21H19F3NO2-
SMILES:   FC(F)(F)c1cc(ccc1)-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CC(=O)[O-]
InChI:   InChI=1/C21H20F3NO2/c1-20(2,3)13-7-8-17-15(10-13)16(11-18(26)27)19(25-17)12-5-4-6-14(9-12)21(22,23)24/h4-10,25H,11H2,1-3H3,(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.382 g/mol  logS: -7.43741  SlogP: 4.75507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660367  Sterimol/B1: 2.90394  Sterimol/B2: 3.31295  Sterimol/B3: 3.9991
  Sterimol/B4: 6.64853  Sterimol/L: 16.8904 
 
 Surface and Volume Properties
  Accessible surface: 599.349  Positive charged surface: 289.453  Negative charged surface: 304.761  Volume: 341.5
  Hydrophobic surface: 364.383  Hydrophilic surface: 234.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03068269
PUBCHEM-ZINC03746178