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PUBCHEM-ZINC04565968

 MMsINC code: MMs03135099
Type: Neutral
Formula: C29H30O14
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1Oc1cc(OC(=O)c2c
cccc2)cc(O)c1C(=O)C
InChI:   InChI=1/C29H30O14/c1-14(30)24-21(35)11-20(41-28(36)19-9-7-6-8-10-19)12-22(24)42-29-27(40-18(5)34)26(39-17(4)33)25(38-16(3)32)23(43-29)13-37-15(2)31/h6-12,23,25-27,29,35H,13H2,1-5H3/t23-,25+,26+,27-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 602.545 g/mol  logS: -5.33397  SlogP: 2.2759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277411  Sterimol/B1: 2.49395  Sterimol/B2: 3.77652  Sterimol/B3: 9.10615
  Sterimol/B4: 9.1628  Sterimol/L: 19.1753 
 
 Surface and Volume Properties
  Accessible surface: 897.968  Positive charged surface: 514.705  Negative charged surface: 383.263  Volume: 529.75
  Hydrophobic surface: 664.237  Hydrophilic surface: 233.731
 
 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.