BACHEM-ZINC02391106

MMsINC code: MMs00483076

• Type: Neutral
• Formula: C₁₄H₁₉N₃O₅
• SMILES: Oc1ccc(cc1)CC(N)C(=O)NC(C(=O)NCC(O)=O)C
• InChI: InChI=1/C14H19N3O5/c1-8(13(21)16-7-12(19)20)17-14(22)11(15)6-9-2-4-10(18)5-3-9/h2-5,8,11,18H,6-7,15H2,1H3,(H,16,21)(H,17,22)(H,19,20)/t8-,11+/m1/s1

Potential Energy
Epot(MMFF94)=75.151 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.322 g/mol
• logS: -1.41751
• SlogP: -1.03253
• Reactive groups: 0

Topological Properties

• Globularity: 0.0352303
• Sterimol/B1: 2.17442
• Sterimol/B2: 2.82797
• Sterimol/B3: 5.01065
• Sterimol/B4: 5.86106
• Sterimol/L: 19.2086

Surface and Volume Properties

• Accessible surface: 565.692
• Positive charged surface: 350.234
• Negative charged surface: 215.459
• Volume: 282.375
• Hydrophobic surface: 269.662
• Hydrophilic surface: 296.03

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: 0
• Oprea's lead like rule: 1