BACHEM-ZINC02560992

MMsINC code: MMs00484090

• Type: Neutral
• Formula: C₁₀H₁₇N₃O₆
• SMILES: OC(=O)C(NC(=O)C(N)CCC(=O)N)CCC(O)=O
• InChI: InChI=1/C10H17N3O6/c11-5(1-3-7(12)14)9(17)13-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H2,12,14)(H,13,17)(H,15,16)(H,18,19)/t5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=27.1612 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 275.261 g/mol
• logS: 0.10791
• SlogP: -1.9866
• Reactive groups: 0

Topological Properties

• Globularity: 0.126398
• Sterimol/B1: 3.50051
• Sterimol/B2: 4.25933
• Sterimol/B3: 4.82041
• Sterimol/B4: 5.33068
• Sterimol/L: 14.72

Surface and Volume Properties

• Accessible surface: 510.365
• Positive charged surface: 336.799
• Negative charged surface: 173.565
• Volume: 238.75
• Hydrophobic surface: 131.802
• Hydrophilic surface: 378.563

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