NCID-ZINC01643003

MMsINC code: MMs02284628

• Type: Neutral
• Formula: C₁₆H₂₂N₄O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C)CO)C(=O)NCC(=O)N
• InChI: InChI=1/C16H22N4O6/c1-9(22)19-13(8-21)16(26)20-12(15(25)18-7-14(17)24)6-10-2-4-11(23)5-3-10/h2-5,12-13,21,23H,6-8H2,1H3,(H2,17,24)(H,18,25)(H,19,22)(H,20,26)/t12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=81.8777 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.374 g/mol
• logS: -1.65905
• SlogP: -2.48203
• Reactive groups: 0

Topological Properties

• Globularity: 0.0853786
• Sterimol/B1: 2.12399
• Sterimol/B2: 2.69324
• Sterimol/B3: 4.39748
• Sterimol/B4: 11.7721
• Sterimol/L: 15.8848

Surface and Volume Properties

• Accessible surface: 621.613
• Positive charged surface: 402.061
• Negative charged surface: 219.551
• Volume: 332
• Hydrophobic surface: 315.456
• Hydrophilic surface: 306.157

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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