IBS-ZINC06623781

MMsINC code: MMs01957673

• Type: Neutral
• Formula: C₁₇H₂₃NO₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccc(cc1OC)C(=O)C
• InChI: InChI=1/C17H23NO8/c1-8(20)10-4-5-11(12(6-10)24-3)25-17-14(18-9(2)21)16(23)15(22)13(7-19)26-17/h4-6,13-17,19,22-23H,7H2,1-3H3,(H,18,21)/t13-,14-,15-,16-,17-/m1/s1

Potential Energy
Epot(MMFF94)=127.205 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.37 g/mol
• logS: -1.54243
• SlogP: -0.7797
• Reactive groups: 0

Topological Properties

• Globularity: 0.101603
• Sterimol/B1: 2.55749
• Sterimol/B2: 3.86367
• Sterimol/B3: 5.00907
• Sterimol/B4: 8.9645
• Sterimol/L: 14.7782

Surface and Volume Properties

• Accessible surface: 611.412
• Positive charged surface: 432.544
• Negative charged surface: 178.868
• Volume: 331.875
• Hydrophobic surface: 403.079
• Hydrophilic surface: 208.333

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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