NCID-ZINC05700090

MMsINC code: MMs02486549

• Type: Neutral
• Formula: C₂₆H₃₀N₄O₁₁
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(OCc2ccccc2)=O)C1N1C=CC(=NC1=O)NC(=O)C
• InChI: InChI=1/C26H30N4O11/c1-14(31)27-20-10-11-30(25(35)28-20)24-21(29-26(36)38-12-18-8-6-5-7-9-18)23(40-17(4)34)22(39-16(3)33)19(41-24)13-37-15(2)32/h5-11,19,21-24H,12-13H2,1-4H3,(H,29,36)(H,27,28,31,35)/t19-,21-,22+,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=73.7584 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 574.543 g/mol
• logS: -4.23259
• SlogP: 1.1831
• Reactive groups: 0

Topological Properties

• Globularity: 0.108739
• Sterimol/B1: 2.19108
• Sterimol/B2: 4.56752
• Sterimol/B3: 4.68738
• Sterimol/B4: 15.3644
• Sterimol/L: 20.3275

Surface and Volume Properties

• Accessible surface: 903.435
• Positive charged surface: 527.201
• Negative charged surface: 376.234
• Volume: 507.75
• Hydrophobic surface: 646.333
• Hydrophilic surface: 257.102

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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