NCID-ZINC05085322

MMsINC code: MMs02438743

• Type: Neutral
• Formula: C₂₈H₃₂N₄O₁₀
• 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)N)/C
• InChI: InChI=1/C28H32N4O10/c1-10-22(33)14(29)7-17(41-10)42-16-9-28(39,11(2)31-32-27(30)38)8-13-19(16)26(37)21-20(24(13)35)23(34)12-5-4-6-15(40-3)18(12)25(21)36/h4-6,10,14,16-17,22,33,35,37,39H,7-9,29H2,1-3H3,(H3,30,32,38)/b31-11+/t10-,14+,16-,17-,22+,28-/m0/s1

Potential Energy
Epot(MMFF94)=169.555 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 584.582 g/mol
• logS: -4.36597
• SlogP: 0.57957
• Reactive groups: 0

Topological Properties

• Globularity: 0.0792334
• Sterimol/B1: 2.65116
• Sterimol/B2: 3.70611
• Sterimol/B3: 6.0341
• Sterimol/B4: 9.95855
• Sterimol/L: 19.0435

Surface and Volume Properties

• Accessible surface: 828.05
• Positive charged surface: 583.599
• Negative charged surface: 244.451
• Volume: 509
• Hydrophobic surface: 440.125
• Hydrophilic surface: 387.925

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 12
• 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