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NCID-ZINC05939669

 MMsINC code: MMs02512064
Type: Neutral
Formula: C28H27NO11
SMILES:   O(C(=O)C)c1cc(ccc1OC(=O)C)\C=C\C(=O)NCCOC(=O)\C=C\c1cc(OC(=O
)C)c(OC(=O)C)cc1
InChI:   InChI=1/C28H27NO11/c1-17(30)37-23-9-5-21(15-25(23)39-19(3)32)7-11-27(34)29-13-14-36-28(35)12-8-22-6-10-24(38-18(2)31)26(16-22)40-20(4)33/h5-12,15-16H,13-14H2,1-4H3,(H,29,34)/b11-7+,12-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.52 g/mol  logS: -6.1328  SlogP: 2.7738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154828  Sterimol/B1: 2.25048  Sterimol/B2: 2.68615  Sterimol/B3: 4.0641
  Sterimol/B4: 11.8829  Sterimol/L: 26.7581 
 
 Surface and Volume Properties
  Accessible surface: 952.431  Positive charged surface: 532.064  Negative charged surface: 420.367  Volume: 498.75
  Hydrophobic surface: 709.927  Hydrophilic surface: 242.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.