SIAL-ZINC04533737

MMsINC code: MMs03918841

• 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)=31.4474 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: 0.071248
• Sterimol/B1: 2.57248
• Sterimol/B2: 3.4102
• Sterimol/B3: 5.17733
• Sterimol/B4: 5.51323
• Sterimol/L: 12.3086

Surface and Volume Properties

• Accessible surface: 477.235
• Positive charged surface: 306.678
• Negative charged surface: 170.556
• Volume: 221
• Hydrophobic surface: 101.232
• Hydrophilic surface: 376.003

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