BACHEM-ZINC02567649

MMsINC code: MMs00484346

• Type: Neutral
• Formula: C₁₄H₂₃N₃O₆
• SMILES: OC(=O)CC(NC(=O)C(NC(=O)C(NC(=O)C)C(C)C)C)C=O
• InChI: InChI=1/C14H23N3O6/c1-7(2)12(16-9(4)19)14(23)15-8(3)13(22)17-10(6-18)5-11(20)21/h6-8,10,12H,5H2,1-4H3,(H,15,23)(H,16,19)(H,17,22)(H,20,21)/t8-,10-,12-/m0/s1

Potential Energy
Epot(MMFF94)=58.4249 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.353 g/mol
• logS: -1.08388
• SlogP: -1.1898
• Reactive groups: 1

Topological Properties

• Globularity: 0.086275
• Sterimol/B1: 2.42545
• Sterimol/B2: 3.02431
• Sterimol/B3: 5.04251
• Sterimol/B4: 6.0411
• Sterimol/L: 16.3765

Surface and Volume Properties

• Accessible surface: 583.676
• Positive charged surface: 377.724
• Negative charged surface: 205.952
• Volume: 307.125
• Hydrophobic surface: 302.774
• Hydrophilic surface: 280.902

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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