BACHEM-ZINC04899658

MMsINC code: MMs00485168

• Type: Neutral
• Formula: C₁₃H₂₀N₄O₆
• SMILES: O=C1NC(CC1)C(=O)NC(CCC(=O)N)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C13H20N4O6/c1-6(13(22)23)15-11(20)8(2-4-9(14)18)17-12(21)7-3-5-10(19)16-7/h6-8H,2-5H2,1H3,(H2,14,18)(H,15,20)(H,16,19)(H,17,21)(H,22,23)/t6-,7-,8-/m0/s1

Potential Energy
Epot(MMFF94)=52.2883 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.325 g/mol
• logS: -1.02608
• SlogP: -2.3954
• Reactive groups: 0

Topological Properties

• Globularity: 0.0455393
• Sterimol/B1: 2.32764
• Sterimol/B2: 2.51023
• Sterimol/B3: 3.76622
• Sterimol/B4: 9.32874
• Sterimol/L: 16.7381

Surface and Volume Properties

• Accessible surface: 573.01
• Positive charged surface: 373.693
• Negative charged surface: 199.317
• Volume: 286.375
• Hydrophobic surface: 217.849
• Hydrophilic surface: 355.161

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1