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NCID-ZINC05810245

 MMsINC code: MMs02499910
Type: Neutral
Formula: C28H25NO8
SMILES:   O1CC2C(C(c3c(cc4OCOc4c3)C2NC(=O)c2ccccc2)c2cc(OC)c(O)c(OC)c2
)C1=O
InChI:   InChI=1/C28H25NO8/c1-33-21-8-15(9-22(34-2)26(21)30)23-16-10-19-20(37-13-36-19)11-17(16)25(18-12-35-28(32)24(18)23)29-27(31)14-6-4-3-5-7-14/h3-11,18,23-25,30H,12-13H2,1-2H3,(H,29,31)/t18-,23-,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.507 g/mol  logS: -5.20897  SlogP: 3.6394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120892  Sterimol/B1: 2.19421  Sterimol/B2: 4.4926  Sterimol/B3: 6.76372
  Sterimol/B4: 8.25331  Sterimol/L: 18.7626 
 
 Surface and Volume Properties
  Accessible surface: 733.842  Positive charged surface: 512.093  Negative charged surface: 221.749  Volume: 443.25
  Hydrophobic surface: 552.186  Hydrophilic surface: 181.656
 
 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.