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NANOSIN-ZINC04257546

 MMsINC code: MMs02205432
Type: Neutral
Formula: C24H21F3O10
SMILES:   FC(F)(F)C=1Oc2c(ccc(OC3OC(CO)C(O)C(O)C3O)c2)C(=O)C=1c1cc2OCC
Oc2cc1
InChI:   InChI=1/C24H21F3O10/c25-24(26,27)22-17(10-1-4-13-15(7-10)34-6-5-33-13)18(29)12-3-2-11(8-14(12)36-22)35-23-21(32)20(31)19(30)16(9-28)37-23/h1-4,7-8,16,19-21,23,28,30-32H,5-6,9H2/t16-,19+,20+,21-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.416 g/mol  logS: -5.3031  SlogP: 1.6051  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0288011  Sterimol/B1: 2.29375  Sterimol/B2: 3.87156  Sterimol/B3: 4.94319
  Sterimol/B4: 7.07403  Sterimol/L: 21.3758 
 
 Surface and Volume Properties
  Accessible surface: 736.341  Positive charged surface: 466.007  Negative charged surface: 270.334  Volume: 417.625
  Hydrophobic surface: 425.887  Hydrophilic surface: 310.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  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.