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CHEMBLOCK-ZINC04689643

 MMsINC code: MMs00569478
Type: Ionized
Formula: C20H19F3NO4-
SMILES:   FC(F)(F)Oc1ccc(NC(=O)C(Cc2cc(cc(c2)C)C)CC(=O)[O-])cc1
InChI:   InChI=1/C20H20F3NO4/c1-12-7-13(2)9-14(8-12)10-15(11-18(25)26)19(27)24-16-3-5-17(6-4-16)28-20(21,22)23/h3-9,15H,10-11H2,1-2H3,(H,24,27)(H,25,26)/p-1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.369 g/mol  logS: -5.4482  SlogP: 3.55931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420489  Sterimol/B1: 2.31966  Sterimol/B2: 2.8049  Sterimol/B3: 4.29882
  Sterimol/B4: 8.03358  Sterimol/L: 18.8571 
 
 Surface and Volume Properties
  Accessible surface: 627.491  Positive charged surface: 303.976  Negative charged surface: 323.515  Volume: 346.625
  Hydrophobic surface: 419.22  Hydrophilic surface: 208.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00569477
CHEMBLOCK-ZINC04689643