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NANOSIN-ZINC04258486

 MMsINC code: MMs02205854
Type: Neutral
Formula: C28H29FO13
SMILES:   Fc1ccc(OCC(=O)c2ccc(OC3OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C3OC(
=O)C)cc2O)cc1
InChI:   InChI=1/C28H29FO13/c1-14(30)36-13-24-25(38-15(2)31)26(39-16(3)32)27(40-17(4)33)28(42-24)41-20-9-10-21(22(34)11-20)23(35)12-37-19-7-5-18(29)6-8-19/h5-11,24-28,34H,12-13H2,1-4H3/t24-,25+,26+,27+,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 592.525 g/mol  logS: -5.35225  SlogP: 2.2549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102799  Sterimol/B1: 2.54906  Sterimol/B2: 3.57608  Sterimol/B3: 6.44177
  Sterimol/B4: 10.0845  Sterimol/L: 21.5336 
 
 Surface and Volume Properties
  Accessible surface: 889.929  Positive charged surface: 515.221  Negative charged surface: 374.708  Volume: 511.125
  Hydrophobic surface: 673.128  Hydrophilic surface: 216.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.