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IBS-ZINC01778656

 MMsINC code: MMs01774361
Type: Neutral
Formula: C27H28N2O6
SMILES:   O(C(=O)c1ccc(Nc2c3cc(ccc3ncc2C(OCC)=O)C(OC)=O)cc1)C1CCCCC1
InChI:   InChI=1/C27H28N2O6/c1-3-34-27(32)22-16-28-23-14-11-18(25(30)33-2)15-21(23)24(22)29-19-12-9-17(10-13-19)26(31)35-20-7-5-4-6-8-20/h9-16,20H,3-8H2,1-2H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.529 g/mol  logS: -6.53728  SlogP: 5.4312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975443  Sterimol/B1: 2.42149  Sterimol/B2: 4.06025  Sterimol/B3: 5.49707
  Sterimol/B4: 15.6936  Sterimol/L: 17.1601 
 
 Surface and Volume Properties
  Accessible surface: 808.731  Positive charged surface: 578.664  Negative charged surface: 227.761  Volume: 451
  Hydrophobic surface: 659.197  Hydrophilic surface: 149.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.