BACHEM-ZINC02560965

MMsINC code: MMs00484062

• Type: Neutral
• Formula: C₉H₁₅N₃O₆
• SMILES: OC(=O)C(NC(=O)C(N)CC(=O)N)CCC(O)=O
• InChI: InChI=1/C9H15N3O6/c10-4(3-6(11)13)8(16)12-5(9(17)18)1-2-7(14)15/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)=31.5574 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: 0.132149
• Sterimol/B1: 3.1277
• Sterimol/B2: 4.2953
• Sterimol/B3: 4.95584
• Sterimol/B4: 5.11974
• Sterimol/L: 13.7329

Surface and Volume Properties

• Accessible surface: 474.819
• Positive charged surface: 311.26
• Negative charged surface: 163.559
• Volume: 222.125
• Hydrophobic surface: 106.257
• Hydrophilic surface: 368.562

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