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NCID-ZINC05941951

 MMsINC code: MMs02512712
Type: Neutral
Formula: C26H22O8
SMILES:   o1cccc1C(c1cc(C(C)c2occc2)c(O)c(c1)C(O)=O)c1cc(C(O)=O)c(O)c(
c1)C
InChI:   InChI=1/C26H22O8/c1-13-9-15(11-18(23(13)27)25(29)30)22(21-6-4-8-34-21)16-10-17(14(2)20-5-3-7-33-20)24(28)19(12-16)26(31)32/h3-12,14,22,27-28H,1-2H3,(H,29,30)(H,31,32)/t14-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.454 g/mol  logS: -5.71348  SlogP: 5.32062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329084  Sterimol/B1: 2.03967  Sterimol/B2: 5.23557  Sterimol/B3: 5.38958
  Sterimol/B4: 9.834  Sterimol/L: 13.6922 
 
 Surface and Volume Properties
  Accessible surface: 715.996  Positive charged surface: 423.445  Negative charged surface: 292.55  Volume: 419
  Hydrophobic surface: 456.719  Hydrophilic surface: 259.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02512713
NCID-ZINC05941951