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CHEMBLOCK-ZINC04689641

 MMsINC code: MMs00569475
Type: Neutral
Formula: C20H20F3NO4
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)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.377 g/mol  logS: -5.18775  SlogP: 4.89401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611477  Sterimol/B1: 3.14402  Sterimol/B2: 3.70414  Sterimol/B3: 4.74927
  Sterimol/B4: 7.19124  Sterimol/L: 18.6339 
 
 Surface and Volume Properties
  Accessible surface: 639.761  Positive charged surface: 327.82  Negative charged surface: 311.941  Volume: 345.5
  Hydrophobic surface: 422.692  Hydrophilic surface: 217.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00569476
CHEMBLOCK-ZINC04689641