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NCID-ZINC01576494

 MMsINC code: MMs02235062
Type: Neutral
Formula: C21H20F3NO6
SMILES:   FC(F)(F)C(=O)NC1C2=CC(=O)C(OC)=CC=C2c2c(cc(OC)c(O)c2OC)CC1
InChI:   InChI=1/C21H20F3NO6/c1-29-15-7-5-11-12(9-14(15)26)13(25-20(28)21(22,23)24)6-4-10-8-16(30-2)18(27)19(31-3)17(10)11/h5,7-9,13,27H,4,6H2,1-3H3,(H,25,28)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.386 g/mol  logS: -4.84169  SlogP: 3.24537  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.247881  Sterimol/B1: 1.969  Sterimol/B2: 3.57949  Sterimol/B3: 5.76982
  Sterimol/B4: 10.33  Sterimol/L: 15.8251 
 
 Surface and Volume Properties
  Accessible surface: 637.345  Positive charged surface: 410.763  Negative charged surface: 226.581  Volume: 363.25
  Hydrophobic surface: 393.903  Hydrophilic surface: 243.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.