SIAL-ZINC05315475

MMsINC code: MMs03928954

• 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/h6-21,32,43H,5,22-23H2,1-4H3,(H,40,46)(H,41,47)/b35-33+/t32-/m0/s1

Potential Energy
Epot(MMFF94)=237.848 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 694.737 g/mol
• logS: -8.53014
• SlogP: 4.5747
• Reactive groups: 1

Topological Properties

• Globularity: 0.0960468
• Sterimol/B1: 2.57239
• Sterimol/B2: 4.57461
• Sterimol/B3: 9.48026
• Sterimol/B4: 15.6192
• Sterimol/L: 25.0119

Surface and Volume Properties

• Accessible surface: 1113.49
• Positive charged surface: 791.672
• Negative charged surface: 321.816
• Volume: 649.25
• Hydrophobic surface: 907.689
• Hydrophilic surface: 205.801

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