PUBCHEM-ZINC05114548

MMsINC code: MMs03202687

• Type: Neutral
• Formula: C₁₆H₁₈N₄O₆
• SMILES: OC1c2n(c3c(C(=O)C(=N)C(C)C3=O)c2COC(=O)N)CC1NC(=O)C
• InChI: InChI=1/C16H18N4O6/c1-5-10(17)15(24)9-7(4-26-16(18)25)11-14(23)8(19-6(2)21)3-20(11)12(9)13(5)22/h5,8,14,17,23H,3-4H2,1-2H3,(H2,18,25)(H,19,21)/b17-10-/t5-,8+,14+/m0/s1

Potential Energy
Epot(MMFF94)=52.505 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.342 g/mol
• logS: -1.83114
• SlogP: 0.29827
• Reactive groups: 0

Topological Properties

• Globularity: 0.112593
• Sterimol/B1: 2.15698
• Sterimol/B2: 2.72746
• Sterimol/B3: 5.01151
• Sterimol/B4: 9.72963
• Sterimol/L: 14.7947

Surface and Volume Properties

• Accessible surface: 590.94
• Positive charged surface: 367.544
• Negative charged surface: 223.396
• Volume: 311.375
• Hydrophobic surface: 237.233
• Hydrophilic surface: 353.707

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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