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IBS-ZINC01629864

 MMsINC code: MMs01771579
Type: Ionized
Formula: C24H19O10-
SMILES:   O(C(=O)c1c(cc(OC(=O)c2c(cc(O)cc2O)C)cc1O)C)c1cc(C)c(C(=O)[O-
])c(O)c1
InChI:   InChI=1/C24H20O10/c1-10-4-13(25)7-16(26)20(10)23(31)34-15-6-12(3)21(18(28)9-15)24(32)33-14-5-11(2)19(22(29)30)17(27)8-14/h4-9,25-28H,1-3H3,(H,29,30)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.406 g/mol  logS: -5.81681  SlogP: 2.23616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376368  Sterimol/B1: 2.22466  Sterimol/B2: 3.68961  Sterimol/B3: 3.90021
  Sterimol/B4: 6.77959  Sterimol/L: 22.4596 
 
 Surface and Volume Properties
  Accessible surface: 708.56  Positive charged surface: 372.645  Negative charged surface: 335.915  Volume: 400.75
  Hydrophobic surface: 440.764  Hydrophilic surface: 267.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs01771578
IBS-ZINC01629864