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TIMTEC-ZINC05225065

 MMsINC code: MMs03948057
Type: Neutral
Formula: C33H32O16
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1Oc1ccc(cc1)C1=C
Oc2c(C1=O)c(OC(=O)C)cc(OC(=O)C)c2
InChI:   InChI=1/C33H32O16/c1-15(34)41-14-27-30(45-18(4)37)31(46-19(5)38)32(47-20(6)39)33(49-27)48-22-9-7-21(8-10-22)24-13-42-25-11-23(43-16(2)35)12-26(44-17(3)36)28(25)29(24)40/h7-13,27,30-33H,14H2,1-6H3/t27-,30-,31+,32-,33+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 684.603 g/mol  logS: -6.85103  SlogP: 2.6153  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0719928  Sterimol/B1: 2.57153  Sterimol/B2: 4.0088  Sterimol/B3: 6.37726
  Sterimol/B4: 11.8569  Sterimol/L: 24.1864 
 
 Surface and Volume Properties
  Accessible surface: 1021.11  Positive charged surface: 592.515  Negative charged surface: 428.599  Volume: 590.375
  Hydrophobic surface: 793.08  Hydrophilic surface: 228.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.