ASINEX-ZINC04892669

MMsINC code: MMs00396489

• Type: Neutral
• Formula: C₁₆H₂₂N₂O₇
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccccc1NC(=O)C
• InChI: InChI=1/C16H22N2O7/c1-8(20)17-10-5-3-4-6-11(10)24-16-13(18-9(2)21)15(23)14(22)12(7-19)25-16/h3-6,12-16,19,22-23H,7H2,1-2H3,(H,17,20)(H,18,21)/t12-,13+,14+,15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=122.023 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.359 g/mol
• logS: -1.38923
• SlogP: -1.0325
• Reactive groups: 0

Topological Properties

• Globularity: 0.227185
• Sterimol/B1: 2.16393
• Sterimol/B2: 4.22108
• Sterimol/B3: 4.5652
• Sterimol/B4: 8.22724
• Sterimol/L: 14.55

Surface and Volume Properties

• Accessible surface: 584.001
• Positive charged surface: 405.646
• Negative charged surface: 178.355
• Volume: 315.5
• Hydrophobic surface: 385.664
• Hydrophilic surface: 198.337

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 0
• Oprea's lead like rule: 1