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CHEMBLOCK-ZINC00974227

 MMsINC code: MMs00509918
Type: Neutral
Formula: C20H21F3N2O4
SMILES:   FC(F)(F)Oc1cc2c([nH]c(C)c2CCNC(=O)C2CC=CCC2C(O)=O)cc1
InChI:   InChI=1/C20H21F3N2O4/c1-11-13(16-10-12(29-20(21,22)23)6-7-17(16)25-11)8-9-24-18(26)14-4-2-3-5-15(14)19(27)28/h2-3,6-7,10,14-15,25H,4-5,8-9H2,1H3,(H,24,26)(H,27,28)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.392 g/mol  logS: -3.3124  SlogP: 4.12049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662148  Sterimol/B1: 2.13351  Sterimol/B2: 3.82749  Sterimol/B3: 3.95378
  Sterimol/B4: 9.39675  Sterimol/L: 16.2121 
 
 Surface and Volume Properties
  Accessible surface: 643.919  Positive charged surface: 365.664  Negative charged surface: 273.743  Volume: 350.375
  Hydrophobic surface: 371.653  Hydrophilic surface: 272.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00509919
CHEMBLOCK-ZINC00974227