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NCID-ZINC01623634

 MMsINC code: MMs02270932
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)=166.693 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: 0.191333  Sterimol/B1: 2.399  Sterimol/B2: 4.46066  Sterimol/B3: 6.39409
  Sterimol/B4: 6.99988  Sterimol/L: 17.8849 
 
 Surface and Volume Properties
  Accessible surface: 662.992  Positive charged surface: 205.253  Negative charged surface: 457.739  Volume: 391.625
  Hydrophobic surface: 459.865  Hydrophilic surface: 203.127
 
 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.