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NCID-ZINC05732577

 MMsINC code: MMs02491596
Type: Neutral
Formula: C28H25NO9
SMILES:   O1CC2C(C(c3c(cc4OCOc4c3)C2OC(=O)c2ccc(N)cc2)c2cc(OC)c(O)c(OC
)c2)C1=O
InChI:   InChI=1/C28H25NO9/c1-33-21-7-14(8-22(34-2)25(21)30)23-16-9-19-20(37-12-36-19)10-17(16)26(18-11-35-28(32)24(18)23)38-27(31)13-3-5-15(29)6-4-13/h3-10,18,23-24,26,30H,11-12,29H2,1-2H3/t18-,23+,24-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.506 g/mol  logS: -5.16545  SlogP: 3.6486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155657  Sterimol/B1: 2.37856  Sterimol/B2: 5.90837  Sterimol/B3: 6.97144
  Sterimol/B4: 7.28671  Sterimol/L: 18.5179 
 
 Surface and Volume Properties
  Accessible surface: 741.368  Positive charged surface: 525.296  Negative charged surface: 216.072  Volume: 455.5
  Hydrophobic surface: 489.202  Hydrophilic surface: 252.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.