NCID-ZINC04428309

MMsINC code: MMs02386734

• Type: Neutral
• Formula: C₄₂H₅₆N₂O₆
• SMILES: Oc1c(O)c(c2c(cc(C)c(-c3c(cc4c(c(\C=N\CCCCCC)c(O)c(O)c4C(C)C)c3O)C)c2O)c1C(C)C)\C=N\CCCCCC
• InChI: InChI=1/C42H56N2O6/c1-9-11-13-15-17-43-21-29-35-27(31(23(3)4)41(49)37(29)45)19-25(7)33(39(35)47)34-26(8)20-28-32(24(5)6)42(50)38(46)30(36(28)40(34)48)22-44-18-16-14-12-10-2/h19-24,45-50H,9-18H2,1-8H3/b43-21+,44-22+

Potential Energy
Epot(MMFF94)=260.142 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 684.918 g/mol
• logS: -13.076
• SlogP: 10.7556
• Reactive groups: 0

Topological Properties

• Globularity: 0.24376
• Sterimol/B1: 2.96184
• Sterimol/B2: 5.22037
• Sterimol/B3: 9.23913
• Sterimol/B4: 12.5427
• Sterimol/L: 24.9789

Surface and Volume Properties

• Accessible surface: 1149.01
• Positive charged surface: 854.455
• Negative charged surface: 278.258
• Volume: 700.125
• Hydrophobic surface: 836.008
• Hydrophilic surface: 313.002

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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: 3
• Oprea's lead like rule: 0