NCID-ZINC04428306

MMsINC code: MMs02386732

• Type: Neutral
• Formula: C₄₀H₅₂N₂O₆
• SMILES: Oc1c(O)c(c2c(cc(C)c(-c3c(cc4c(c(\C=N\CCCCC)c(O)c(O)c4C(C)C)c3O)C)c2O)c1C(C)C)\C=N\CCCCC
• InChI: InChI=1/C40H52N2O6/c1-9-11-13-15-41-19-27-33-25(29(21(3)4)39(47)35(27)43)17-23(7)31(37(33)45)32-24(8)18-26-30(22(5)6)40(48)36(44)28(34(26)38(32)46)20-42-16-14-12-10-2/h17-22,43-48H,9-16H2,1-8H3/b41-19+,42-20+

Potential Energy
Epot(MMFF94)=260.176 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 656.864 g/mol
• logS: -12.0456
• SlogP: 9.97544
• Reactive groups: 0

Topological Properties

• Globularity: 0.281558
• Sterimol/B1: 2.53611
• Sterimol/B2: 3.82821
• Sterimol/B3: 9.68446
• Sterimol/B4: 13.1207
• Sterimol/L: 21.1954

Surface and Volume Properties

• Accessible surface: 1092.09
• Positive charged surface: 802.55
• Negative charged surface: 272.17
• Volume: 665.375
• Hydrophobic surface: 777.902
• Hydrophilic surface: 314.188

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