BACHEM-ZINC02554974

MMsINC code: MMs00483565

• Type: Neutral
• Formula: C₁₁H₁₉N₃O₆
• SMILES: OC(=O)C(N)CCC(=O)NC(CC)C(=O)NCC(O)=O
• InChI: InChI=1/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=48.5071 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 289.288 g/mol
• logS: -0.23139
• SlogP: -1.7259
• Reactive groups: 0

Topological Properties

• Globularity: 0.0341428
• Sterimol/B1: 2.45451
• Sterimol/B2: 2.96747
• Sterimol/B3: 3.23386
• Sterimol/B4: 6.72247
• Sterimol/L: 17.9418

Surface and Volume Properties

• Accessible surface: 538.028
• Positive charged surface: 363.702
• Negative charged surface: 174.326
• Volume: 258.25
• Hydrophobic surface: 196.683
• Hydrophilic surface: 341.345

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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