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NCID-ZINC05842329

 MMsINC code: MMs02505894
Type: Ionized
Formula: C26H15O8-
SMILES:   O1c2c(cccc2)C(O)=C(C(C=2C(Oc3c(cccc3)C=2O)=O)c2ccc(cc2)C(=O)
[O-])C1=O
InChI:   InChI=1/C26H16O8/c27-22-15-5-1-3-7-17(15)33-25(31)20(22)19(13-9-11-14(12-10-13)24(29)30)21-23(28)16-6-2-4-8-18(16)34-26(21)32/h1-12,19,27-28H,(H,29,30)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.398 g/mol  logS: -7.25258  SlogP: 2.9103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215942  Sterimol/B1: 2.39292  Sterimol/B2: 4.4783  Sterimol/B3: 6.49586
  Sterimol/B4: 9.69915  Sterimol/L: 15.3843 
 
 Surface and Volume Properties
  Accessible surface: 665.158  Positive charged surface: 314.473  Negative charged surface: 350.685  Volume: 397.25
  Hydrophobic surface: 445.326  Hydrophilic surface: 219.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02505893
NCID-ZINC05842329