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PUBCHEM-ZINC04098918

 MMsINC code: MMs03091342
Type: Ionized
Formula: C29H29O13-
SMILES:   O1C(CO)C(O)C(O)C([O-])C1OC(=O)c1c(c2cc(OC)c(OC)cc2cc1COC(=O)
C)-c1cc2OCOc2cc1
InChI:   InChI=1/C29H29O13/c1-13(31)38-11-16-6-15-8-19(36-2)20(37-3)9-17(15)23(14-4-5-18-21(7-14)40-12-39-18)24(16)28(35)42-29-27(34)26(33)25(32)22(10-30)41-29/h4-9,22,25-27,29-30,32-33H,10-12H2,1-3H3/q-1/t22-,25-,26+,27-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 585.538 g/mol  logS: -5.94939  SlogP: 1.9771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130212  Sterimol/B1: 2.18633  Sterimol/B2: 3.08642  Sterimol/B3: 6.4697
  Sterimol/B4: 14.3562  Sterimol/L: 17.8125 
 
 Surface and Volume Properties
  Accessible surface: 839.363  Positive charged surface: 572.495  Negative charged surface: 257.675  Volume: 507.875
  Hydrophobic surface: 582.099  Hydrophilic surface: 257.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 10  Acid groups: 1  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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Parent related molecule:


MMs03091341
PUBCHEM-ZINC04098918