IBS-ZINC02161048

MMsINC code: MMs01797665

• Type: Neutral
• Formula: C₁₆H₁₉N₃O₅
• SMILES: O=C1N(C(C(CC)C)C(=O)NCC(O)=O)C(=O)Nc2c1cccc2
• InChI: InChI=1/C16H19N3O5/c1-3-9(2)13(14(22)17-8-12(20)21)19-15(23)10-6-4-5-7-11(10)18-16(19)24/h4-7,9,13H,3,8H2,1-2H3,(H,17,22)(H,18,24)(H,20,21)/t9-,13-/m0/s1

Potential Energy
Epot(MMFF94)=78.5755 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.344 g/mol
• logS: -3.24629
• SlogP: 1.2898
• Reactive groups: 0

Topological Properties

• Globularity: 0.114706
• Sterimol/B1: 2.65505
• Sterimol/B2: 3.91388
• Sterimol/B3: 4.12855
• Sterimol/B4: 6.82964
• Sterimol/L: 16.3639

Surface and Volume Properties

• Accessible surface: 541.215
• Positive charged surface: 325.687
• Negative charged surface: 215.528
• Volume: 297.25
• Hydrophobic surface: 314.311
• Hydrophilic surface: 226.904

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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