CHEMSTAR-ZINC04015580

MMsINC code: MMs01086956

• Type: Neutral
• Formula: C₁₇H₃₃N₃O₄
• SMILES: O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(CC)C)C(=O)N
• InChI: InChI=1/C17H33N3O4/c1-8-11(4)13(14(18)21)20-15(22)12(9-10(2)3)19-16(23)24-17(5,6)7/h10-13H,8-9H2,1-7H3,(H2,18,21)(H,19,23)(H,20,22)/t11-,12+,13+/m0/s1

Potential Energy
Epot(MMFF94)=73.7335 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.468 g/mol
• logS: -4.07808
• SlogP: 1.942
• Reactive groups: 0

Topological Properties

• Globularity: 0.143462
• Sterimol/B1: 2.4056
• Sterimol/B2: 3.16946
• Sterimol/B3: 6.90446
• Sterimol/B4: 7.62282
• Sterimol/L: 16.1476

Surface and Volume Properties

• Accessible surface: 634.456
• Positive charged surface: 441.72
• Negative charged surface: 192.736
• Volume: 351.75
• Hydrophobic surface: 364.782
• Hydrophilic surface: 269.674

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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