ASINEX-ZINC00639889

MMsINC code: MMs00144607

• Type: Neutral
• Formula: C₁₇H₂₃NO₇
• SMILES: O1C(CO)C(O)C(OC(=O)C)C(NC(=O)C)C1OCc1ccccc1
• InChI: InChI=1/C17H23NO7/c1-10(20)18-14-16(24-11(2)21)15(22)13(8-19)25-17(14)23-9-12-6-4-3-5-7-12/h3-7,13-17,19,22H,8-9H2,1-2H3,(H,18,20)/t13-,14+,15+,16+,17-/m1/s1

Potential Energy
Epot(MMFF94)=82.4382 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.371 g/mol
• logS: -1.86367
• SlogP: -0.0159
• Reactive groups: 0

Topological Properties

• Globularity: 0.279165
• Sterimol/B1: 2.2748
• Sterimol/B2: 4.3307
• Sterimol/B3: 6.33581
• Sterimol/B4: 8.7698
• Sterimol/L: 15.6555

Surface and Volume Properties

• Accessible surface: 628.822
• Positive charged surface: 410.445
• Negative charged surface: 218.376
• Volume: 326.625
• Hydrophobic surface: 465.24
• Hydrophilic surface: 163.582

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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