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NCID-ZINC04583473

 MMsINC code: MMs02391985
Type: Neutral
Formula: C22H22F3NO6
SMILES:   FC(F)(F)C(=O)NC1C=2C=C(OC)C(=O)C=CC=2c2c(cc(OC)c(OC)c2OC)CC1
InChI:   InChI=1/C22H22F3NO6/c1-29-16-10-13-12(6-8-15(16)27)18-11(5-7-14(13)26-21(28)22(23,24)25)9-17(30-2)19(31-3)20(18)32-4/h6,8-10,14H,5,7H2,1-4H3,(H,26,28)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.413 g/mol  logS: -5.25402  SlogP: 3.54837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196789  Sterimol/B1: 2.29549  Sterimol/B2: 3.58263  Sterimol/B3: 5.83976
  Sterimol/B4: 8.22373  Sterimol/L: 15.3308 
 
 Surface and Volume Properties
  Accessible surface: 639.527  Positive charged surface: 432.078  Negative charged surface: 207.449  Volume: 382.125
  Hydrophobic surface: 447.637  Hydrophilic surface: 191.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.