BACHEM-ZINC02567650

MMsINC code: MMs00484348

• Type: Neutral
• Formula: C₁₁H₂₀N₄O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)C)C)CCC(=O)N
• InChI: InChI=1/C11H20N4O5/c1-5(12)9(17)14-6(2)10(18)15-7(11(19)20)3-4-8(13)16/h5-7H,3-4,12H2,1-2H3,(H2,13,16)(H,14,17)(H,15,18)(H,19,20)/t5-,6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=51.0276 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 288.304 g/mol
• logS: -0.63955
• SlogP: -2.3268
• Reactive groups: 0

Topological Properties

• Globularity: 0.101284
• Sterimol/B1: 1.9981
• Sterimol/B2: 4.50522
• Sterimol/B3: 5.8622
• Sterimol/B4: 5.9958
• Sterimol/L: 15.4362

Surface and Volume Properties

• Accessible surface: 536.538
• Positive charged surface: 359.276
• Negative charged surface: 177.262
• Volume: 262
• Hydrophobic surface: 182.586
• Hydrophilic surface: 353.952

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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