NCID-ZINC05179613

MMsINC code: MMs02446016

• Type: Neutral
• Formula: C₁₆H₂₅NO₉
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC/1CC(OC)C(OC)C(O)\C\1=C/C#N
• InChI: InChI=1/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h3,8-16,18-22H,5-6H2,1-2H3/b7-3+/t8-,9+,10-,11-,12+,13+,14+,15+,16-/m0/s1

Potential Energy
Epot(MMFF94)=160.422 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.374 g/mol
• logS: -0.42136
• SlogP: -2.58392
• Reactive groups: 0

Topological Properties

• Globularity: 0.188787
• Sterimol/B1: 2.38812
• Sterimol/B2: 3.29555
• Sterimol/B3: 5.5944
• Sterimol/B4: 9.18653
• Sterimol/L: 12.4451

Surface and Volume Properties

• Accessible surface: 561.642
• Positive charged surface: 465.917
• Negative charged surface: 95.7249
• Volume: 329.375
• Hydrophobic surface: 324.346
• Hydrophilic surface: 237.296

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1