ASINEX-ZINC00852526

MMsINC code: MMs00193193

• 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)=116.048 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: 0.128793
• Sterimol/B1: 2.556
• Sterimol/B2: 4.94769
• Sterimol/B3: 5.41735
• Sterimol/B4: 6.76133
• Sterimol/L: 14.0779

Surface and Volume Properties

• Accessible surface: 573.017
• Positive charged surface: 390.138
• Negative charged surface: 182.878
• Volume: 316.375
• Hydrophobic surface: 371.273
• Hydrophilic surface: 201.744

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