NCID-ZINC05024061

MMsINC code: MMs02429534

• Type: Neutral
• Formula: C₂₈H₃₃N₅O₁₀
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)/C(=N/NC(=O)NN)/C
• InChI: InChI=1/C28H33N5O10/c1-10-22(34)14(29)7-17(42-10)43-16-9-28(40,11(2)32-33-27(39)31-30)8-13-19(16)26(38)21-20(24(13)36)23(35)12-5-4-6-15(41-3)18(12)25(21)37/h4-6,10,14,16-17,22,34,36,38,40H,7-9,29-30H2,1-3H3,(H2,31,33,39)/b32-11-/t10-,14-,16+,17+,22+,28+/m1/s1

Potential Energy
Epot(MMFF94)=218.652 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 599.597 g/mol
• logS: -4.3459
• SlogP: 0.08417
• Reactive groups: 0

Topological Properties

• Globularity: 0.0638859
• Sterimol/B1: 2.36829
• Sterimol/B2: 4.42383
• Sterimol/B3: 6.09569
• Sterimol/B4: 9.13024
• Sterimol/L: 19.0168

Surface and Volume Properties

• Accessible surface: 818.318
• Positive charged surface: 603.203
• Negative charged surface: 215.116
• Volume: 515.875
• Hydrophobic surface: 455.338
• Hydrophilic surface: 362.98

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0