BACHEM-ZINC02242723

MMsINC code: MMs00482778

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=65.1591 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: 0.036259
• Sterimol/B1: 2.53273
• Sterimol/B2: 2.84271
• Sterimol/B3: 3.98743
• Sterimol/B4: 5.74951
• Sterimol/L: 18.665

Surface and Volume Properties

• Accessible surface: 572.313
• Positive charged surface: 378.476
• Negative charged surface: 193.837
• Volume: 283
• Hydrophobic surface: 244.745
• Hydrophilic surface: 327.568

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