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NCID-ZINC05519381

 MMsINC code: MMs02470061
Type: Neutral
Formula: C36H36N2O8
SMILES:   O1c2c(cc(cc2OC)\C=C/C(=O)NCCc2ccc(O)cc2)C(C(=O)NCCc2ccc(O)cc
2)C1c1cc(OC)c(O)cc1
InChI:   InChI=1/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7-/t33-,34+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 624.69 g/mol  logS: -6.75976  SlogP: 4.86434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.577494  Sterimol/B1: 3.77426  Sterimol/B2: 7.33757  Sterimol/B3: 9.73639
  Sterimol/B4: 10.3052  Sterimol/L: 15.1957 
 
 Surface and Volume Properties
  Accessible surface: 1005.88  Positive charged surface: 677.693  Negative charged surface: 328.188  Volume: 589.75
  Hydrophobic surface: 775.651  Hydrophilic surface: 230.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.