BACHEM-ZINC04899604

MMsINC code: MMs00485089

• Type: Neutral
• Formula: C₁₈H₂₅N₃O₆
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC(O)=O
• InChI: InChI=1/C18H25N3O6/c1-18(2,3)27-17(26)21-13(9-12-7-5-4-6-8-12)16(25)20-10-14(22)19-11-15(23)24/h4-8,13H,9-11H2,1-3H3,(H,19,22)(H,20,25)(H,21,26)(H,23,24)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=86.0799 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.413 g/mol
• logS: -2.99191
• SlogP: 0.43937
• Reactive groups: 0

Topological Properties

• Globularity: 0.0431226
• Sterimol/B1: 1.969
• Sterimol/B2: 3.26492
• Sterimol/B3: 5.35103
• Sterimol/B4: 7.36604
• Sterimol/L: 19.9556

Surface and Volume Properties

• Accessible surface: 648.13
• Positive charged surface: 424.46
• Negative charged surface: 223.67
• Volume: 353.125
• Hydrophobic surface: 369.306
• Hydrophilic surface: 278.824

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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