SIAL-ZINC05315475

MMsINC code: MMs03928949

• Type: Tautomer
• Formula: C₃₉H₃₈N₂O₁₀
• SMILES: O(C)c1ccc(cc1)C(C(=O)c1ccc(OC)cc1)C(=O)C(=O)NCCCNC(=O)/C(/O)=C(/C(=O)c1ccc(OC)cc1)\c1ccc(OC)cc1
• InChI: InChI=1/C39H38N2O10/c1-48-28-14-6-24(7-15-28)32(34(42)26-10-18-30(50-3)19-11-26)36(44)38(46)40-22-5-23-41-39(47)37(45)33(25-8-16-29(49-2)17-9-25)35(43)27-12-20-31(51-4)21-13-27/h6-21,32,45H,5,22-23H2,1-4H3,(H,40,46)(H,41,47)/b37-33+/t32-/m0/s1

Potential Energy
Epot(MMFF94)=221.726 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 694.737 g/mol
• logS: -8.53014
• SlogP: 4.7313
• Reactive groups: 1

Topological Properties

• Globularity: 0.0667952
• Sterimol/B1: 2.40282
• Sterimol/B2: 3.8088
• Sterimol/B3: 7.85939
• Sterimol/B4: 11.1126
• Sterimol/L: 28.5582

Surface and Volume Properties

• Accessible surface: 1117.32
• Positive charged surface: 767.825
• Negative charged surface: 349.498
• Volume: 648.875
• Hydrophobic surface: 903.144
• Hydrophilic surface: 214.176

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0