BACHEM-ZINC02522620

MMsINC code: MMs00483402

• Type: Neutral
• Formula: C₉H₁₅N₃O₆
• SMILES: OC(=O)C(NC(=O)C(N)CC(O)=O)CCC(=O)N
• InChI: InChI=1/C9H15N3O6/c10-4(3-7(14)15)8(16)12-5(9(17)18)1-2-6(11)13/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)/t4-,5-/m0/s1

Potential Energy
Epot(MMFF94)=30.0755 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 261.234 g/mol
• logS: 0.30968
• SlogP: -2.3767
• Reactive groups: 0

Topological Properties

• Globularity: 0.122738
• Sterimol/B1: 3.19536
• Sterimol/B2: 4.12329
• Sterimol/B3: 5.03575
• Sterimol/B4: 5.08357
• Sterimol/L: 13.7599

Surface and Volume Properties

• Accessible surface: 476.858
• Positive charged surface: 311.517
• Negative charged surface: 165.341
• Volume: 222.75
• Hydrophobic surface: 106.457
• Hydrophilic surface: 370.401

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