NCID-ZINC05742726

MMsINC code: MMs02493621

• Type: Neutral
• Formula: C₂₆H₃₀N₄O₁₀
• SMILES: O1C=2C(=Nc3c1c(ccc3C(=O)NC(C(O)C)C(OC)=O)C)C(C(=O)NC(C(O)C)C(OC)=O)=C(N)C(=O)C=2C
• InChI: InChI=1/C26H30N4O10/c1-9-7-8-13(23(34)29-16(11(3)31)25(36)38-5)18-21(9)40-22-10(2)20(33)15(27)14(19(22)28-18)24(35)30-17(12(4)32)26(37)39-6/h7-8,11-12,16-17,31-32H,27H2,1-6H3,(H,29,34)(H,30,35)/t11-,12+,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=171.319 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 558.544 g/mol
• logS: -5.24563
• SlogP: -0.77978
• Reactive groups: 1

Topological Properties

• Globularity: 0.129719
• Sterimol/B1: 2.40835
• Sterimol/B2: 3.98385
• Sterimol/B3: 5.33014
• Sterimol/B4: 13.5301
• Sterimol/L: 17.6601

Surface and Volume Properties

• Accessible surface: 794.876
• Positive charged surface: 543.681
• Negative charged surface: 251.195
• Volume: 492.75
• Hydrophobic surface: 509.782
• Hydrophilic surface: 285.094

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0