NCID-ZINC01642771

MMsINC code: MMs02284465

• Type: Neutral
• Formula: C₁₅H₂₇N₃O₆
• SMILES: O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)NC(C(=O)NCC(O)=O)C
• InChI: InChI=1/C15H27N3O6/c1-8(2)11(18-14(23)24-15(4,5)6)13(22)17-9(3)12(21)16-7-10(19)20/h8-9,11H,7H2,1-6H3,(H,16,21)(H,17,22)(H,18,23)(H,19,20)/t9-,11-/m0/s1

Potential Energy
Epot(MMFF94)=60.9058 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.396 g/mol
• logS: -2.2205
• SlogP: 0.2412
• Reactive groups: 0

Topological Properties

• Globularity: 0.0526516
• Sterimol/B1: 2.57384
• Sterimol/B2: 2.68706
• Sterimol/B3: 4.23442
• Sterimol/B4: 6.68195
• Sterimol/L: 19.9444

Surface and Volume Properties

• Accessible surface: 628.174
• Positive charged surface: 419.016
• Negative charged surface: 209.158
• Volume: 328
• Hydrophobic surface: 316.9
• Hydrophilic surface: 311.274

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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