SIAL-ZINC04544971

MMsINC code: MMs03921937

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

Potential Energy
Epot(MMFF94)=31.6709 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: 0.0461956
• Sterimol/B1: 2.66877
• Sterimol/B2: 3.2977
• Sterimol/B3: 4.82555
• Sterimol/B4: 5.65308
• Sterimol/L: 15.1852

Surface and Volume Properties

• Accessible surface: 506.262
• Positive charged surface: 332.007
• Negative charged surface: 174.255
• Volume: 238.75
• Hydrophobic surface: 134.004
• Hydrophilic surface: 372.258

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