NCID-ZINC05700366

MMsINC code: MMs02486699

• Type: Neutral
• Formula: C₂₅H₂₇N₅O₁₃
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(OC)=O)C1N1C=CC(=NC1=O)NC(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C25H27N5O13/c1-12(31)40-11-17-20(41-13(2)32)21(42-14(3)33)19(28-25(36)39-4)23(43-17)29-10-9-18(27-24(29)35)26-22(34)15-5-7-16(8-6-15)30(37)38/h5-10,17,19-21,23H,11H2,1-4H3,(H,28,36)(H,26,27,34,35)/t17-,19-,20-,21+,23+/m0/s1

Potential Energy
Epot(MMFF94)=208.565 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 605.513 g/mol
• logS: -5.01546
• SlogP: 0.5484
• Reactive groups: 0

Topological Properties

• Globularity: 0.178341
• Sterimol/B1: 2.18982
• Sterimol/B2: 2.33072
• Sterimol/B3: 8.97464
• Sterimol/B4: 13.1346
• Sterimol/L: 19.4471

Surface and Volume Properties

• Accessible surface: 853.743
• Positive charged surface: 489.44
• Negative charged surface: 364.303
• Volume: 498.75
• Hydrophobic surface: 562.617
• Hydrophilic surface: 291.126

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