NCID-ZINC05028420

MMsINC code: MMs02429621

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=104.183 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: 0.0396041
• Sterimol/B1: 2.35912
• Sterimol/B2: 3.09648
• Sterimol/B3: 4.11229
• Sterimol/B4: 8.58889
• Sterimol/L: 21.9986

Surface and Volume Properties

• Accessible surface: 720.25
• Positive charged surface: 393.856
• Negative charged surface: 326.394
• Volume: 367.125
• Hydrophobic surface: 345.014
• Hydrophilic surface: 375.236

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