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NCID-ZINC05850837

 MMsINC code: MMs02507837
Type: Neutral
Formula: C25H23F3O8
SMILES:   FC(F)(F)C(OC)(C(OCC1C2OC(c3c2cc2OCOc2c3)C1COC(=O)C)=O)c1cccc
c1
InChI:   InChI=1/C25H23F3O8/c1-13(29)32-10-17-18(22-16-9-20-19(34-12-35-20)8-15(16)21(17)36-22)11-33-23(30)24(31-2,25(26,27)28)14-6-4-3-5-7-14/h3-9,17-18,21-22H,10-12H2,1-2H3/t17-,18+,21-,22+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.445 g/mol  logS: -5.69731  SlogP: 4.9066  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.201125  Sterimol/B1: 2.54662  Sterimol/B2: 3.96904  Sterimol/B3: 7.64552
  Sterimol/B4: 8.14419  Sterimol/L: 16.8463 
 
 Surface and Volume Properties
  Accessible surface: 700.833  Positive charged surface: 401.873  Negative charged surface: 298.96  Volume: 423.5
  Hydrophobic surface: 466.261  Hydrophilic surface: 234.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.