PUBCHEM-ZINC05114543

MMsINC code: MMs03202682

• 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)=51.5144 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: 0.264357
• Sterimol/B1: 2.16735
• Sterimol/B2: 2.69913
• Sterimol/B3: 6.44754
• Sterimol/B4: 9.70205
• Sterimol/L: 14.0978

Surface and Volume Properties

• Accessible surface: 590.963
• Positive charged surface: 364.168
• Negative charged surface: 226.794
• Volume: 311.875
• Hydrophobic surface: 230.518
• Hydrophilic surface: 360.445

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