BACHEM-ZINC02539571

MMsINC code: MMs00483537

• Type: Neutral
• Formula: C₁₂H₂₂N₄O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C)C)C)C
• InChI: InChI=1/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8-/m0/s1

Potential Energy
Epot(MMFF94)=65.7865 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.331 g/mol
• logS: -1.10429
• SlogP: -2.0677
• Reactive groups: 0

Topological Properties

• Globularity: 0.0377765
• Sterimol/B1: 2.65642
• Sterimol/B2: 2.73856
• Sterimol/B3: 4.01681
• Sterimol/B4: 5.68392
• Sterimol/L: 18.6524

Surface and Volume Properties

• Accessible surface: 569.08
• Positive charged surface: 373.179
• Negative charged surface: 195.901
• Volume: 282.25
• Hydrophobic surface: 242.687
• Hydrophilic surface: 326.393

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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