NCID-ZINC05028423

MMsINC code: MMs02429624

• Type: Neutral
• Formula: C₁₇H₂₀N₄O₁₀
• SMILES: O(C(=O)CNC(=O)C(NC(=O)C(N)CC(O)=O)COC(=O)C)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C17H20N4O10/c1-9(22)30-8-13(20-16(26)12(18)6-14(23)24)17(27)19-7-15(25)31-11-4-2-10(3-5-11)21(28)29/h2-5,12-13H,6-8,18H2,1H3,(H,19,27)(H,20,26)(H,23,24)/t12-,13+/m0/s1

Potential Energy
Epot(MMFF94)=105.95 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.365 g/mol
• logS: -2.85106
• SlogP: -1.5337
• Reactive groups: 0

Topological Properties

• Globularity: 0.042403
• Sterimol/B1: 2.31651
• Sterimol/B2: 3.5204
• Sterimol/B3: 3.82343
• Sterimol/B4: 8.71477
• Sterimol/L: 21.7851

Surface and Volume Properties

• Accessible surface: 728.965
• Positive charged surface: 402.322
• Negative charged surface: 326.643
• Volume: 365.625
• Hydrophobic surface: 348.49
• Hydrophilic surface: 380.475

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0