IBS-ZINC03998978

MMsINC code: MMs01873582

• Type: Neutral
• Formula: C₁₆H₂₃N₃O₇
• SMILES: O1C(C(O)CO)C(O)C(O)C1Nc1cc(NC(=O)C)ccc1NC(=O)C
• InChI: InChI=1/C16H23N3O7/c1-7(21)17-9-3-4-10(18-8(2)22)11(5-9)19-16-14(25)13(24)15(26-16)12(23)6-20/h3-5,12-16,19-20,23-25H,6H2,1-2H3,(H,17,21)(H,18,22)/t12-,13-,14-,15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=141.453 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.374 g/mol
• logS: -0.96229
• SlogP: -1.1848
• Reactive groups: 0

Topological Properties

• Globularity: 0.177926
• Sterimol/B1: 2.18437
• Sterimol/B2: 4.578
• Sterimol/B3: 4.82547
• Sterimol/B4: 11.6388
• Sterimol/L: 14.3818

Surface and Volume Properties

• Accessible surface: 636.939
• Positive charged surface: 433.056
• Negative charged surface: 203.883
• Volume: 331.125
• Hydrophobic surface: 361.895
• Hydrophilic surface: 275.044

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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