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MDPI-ZINC03849022

 MMsINC code: MMs02182170
Type: Neutral
Formula: C20H23F6NO7
SMILES:   FC(F)(F)C1(O)NC(O)(C(F)(F)F)C(C(OCC)=O)C(C1C(OCC)=O)c1ccc(OC
)cc1
InChI:   InChI=1/C20H23F6NO7/c1-4-33-15(28)13-12(10-6-8-11(32-3)9-7-10)14(16(29)34-5-2)18(31,20(24,25)26)27-17(13,30)19(21,22)23/h6-9,12-14,27,30-31H,4-5H2,1-3H3/t12-,13-,14-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=244.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.392 g/mol  logS: -4.11717  SlogP: 3.0822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262494  Sterimol/B1: 2.45955  Sterimol/B2: 5.94741  Sterimol/B3: 7.16733
  Sterimol/B4: 7.66526  Sterimol/L: 15.1803 
 
 Surface and Volume Properties
  Accessible surface: 650.308  Positive charged surface: 394.141  Negative charged surface: 256.167  Volume: 384.625
  Hydrophobic surface: 381.133  Hydrophilic surface: 269.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.