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NCID-ZINC01623632

 MMsINC code: MMs02270930
Type: Neutral
Formula: C20H16Cl3F6NO3
SMILES:   Clc1cc(NC(OC(C(C(O)(C(F)(F)F)C(F)(F)F)CC)c2ccc(Cl)cc2)=O)ccc
1Cl
InChI:   InChI=1/C20H16Cl3F6NO3/c1-2-13(18(32,19(24,25)26)20(27,28)29)16(10-3-5-11(21)6-4-10)33-17(31)30-12-7-8-14(22)15(23)9-12/h3-9,13,16,32H,2H2,1H3,(H,30,31)/t13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.699 g/mol  logS: -8.51676  SlogP: 8.7538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152212  Sterimol/B1: 2.68645  Sterimol/B2: 2.87527  Sterimol/B3: 5.73511
  Sterimol/B4: 9.47832  Sterimol/L: 16.3768 
 
 Surface and Volume Properties
  Accessible surface: 670.132  Positive charged surface: 215.499  Negative charged surface: 454.634  Volume: 395.5
  Hydrophobic surface: 468.3  Hydrophilic surface: 201.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.