PUBCHEM-ZINC05920478

MMsINC code: MMs03443792

• Type: Neutral
• Formula: C₁₇H₂₄N₄O₆
• SMILES: O(C(C)(C)C)C(=O)NC(C(=O)NC(C(=O)Nc1ccc([N+](=O)[O-])cc1)C)C
• InChI: InChI=1/C17H24N4O6/c1-10(15(23)20-12-6-8-13(9-7-12)21(25)26)18-14(22)11(2)19-16(24)27-17(3,4)5/h6-11H,1-5H3,(H,18,22)(H,19,24)(H,20,23)/t10-,11-/m1/s1

Potential Energy
Epot(MMFF94)=92.2925 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.401 g/mol
• logS: -4.43521
• SlogP: 1.9512
• Reactive groups: 0

Topological Properties

• Globularity: 0.0220958
• Sterimol/B1: 2.09194
• Sterimol/B2: 2.96701
• Sterimol/B3: 3.79833
• Sterimol/B4: 7.33311
• Sterimol/L: 22.0274

Surface and Volume Properties

• Accessible surface: 674.108
• Positive charged surface: 384.884
• Negative charged surface: 289.224
• Volume: 348
• Hydrophobic surface: 389.319
• Hydrophilic surface: 284.789

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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: 0
• Oprea's lead like rule: 1