IFLAB-ZINC04347031

MMsINC code: MMs02045668

• Type: Neutral
• Formula: C₁₆H₂₁NO₇
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccc(cc1)C(=O)C
• InChI: InChI=1/C16H21NO7/c1-8(19)10-3-5-11(6-4-10)23-16-13(17-9(2)20)15(22)14(21)12(7-18)24-16/h3-6,12-16,18,21-22H,7H2,1-2H3,(H,17,20)/t12-,13-,14-,15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=106.904 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.344 g/mol
• logS: -1.49205
• SlogP: -0.7883
• Reactive groups: 0

Topological Properties

• Globularity: 0.0697331
• Sterimol/B1: 2.50337
• Sterimol/B2: 4.04086
• Sterimol/B3: 5.29852
• Sterimol/B4: 7.34269
• Sterimol/L: 15.1399

Surface and Volume Properties

• Accessible surface: 576.861
• Positive charged surface: 375.734
• Negative charged surface: 201.127
• Volume: 305.375
• Hydrophobic surface: 369.635
• Hydrophilic surface: 207.226

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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