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NCID-ZINC05812869

 MMsINC code: MMs02501831
Type: Ionized
Formula: C30H13O10-
SMILES:   Oc1c2c3c(c4c5c(C(=O)c6c7c(c8c(c(C2=O)c(O)cc8O)c3c57)c(O)cc6O
)c(O)cc4C)c(c1)C(=O)[O-]
InChI:   InChI=1/C30H14O10/c1-6-2-8(31)18-22-14(6)15-7(30(39)40)3-9(32)19-23(15)27-25-17(11(34)5-13(36)21(25)29(19)38)16-10(33)4-12(35)20(28(18)37)24(16)26(22)27/h2-5,31-36H,1H3,(H,39,40)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.424 g/mol  logS: -10.161  SlogP: 3.44692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286245  Sterimol/B1: 2.37644  Sterimol/B2: 4.94164  Sterimol/B3: 6.72356
  Sterimol/B4: 7.27571  Sterimol/L: 14.5912 
 
 Surface and Volume Properties
  Accessible surface: 618.72  Positive charged surface: 296.439  Negative charged surface: 275.724  Volume: 417.5
  Hydrophobic surface: 318.182  Hydrophilic surface: 300.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02501830
NCID-ZINC05812869