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NANOSIN-ZINC04258489

 MMsINC code: MMs02205855
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.408 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: 0.122564  Sterimol/B1: 2.45872  Sterimol/B2: 5.01578  Sterimol/B3: 5.43405
  Sterimol/B4: 11.1689  Sterimol/L: 19.9031 
 
 Surface and Volume Properties
  Accessible surface: 879.255  Positive charged surface: 503.751  Negative charged surface: 375.504  Volume: 510.25
  Hydrophobic surface: 660.409  Hydrophilic surface: 218.846
 
 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.