NCID-ZINC06040412

MMsINC code: MMs02518695

• Type: Neutral
• Formula: C₁₇H₂₂N₂O₁₀
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)c2cc([N+](=O)[O-])c(cc2)COC(=O)C)C1OC
• InChI: InChI=1/C17H22N2O10/c1-8(21)28-7-10-4-3-9(5-11(10)19(25)26)16(24)18-13-15(23)14(22)12(6-20)29-17(13)27-2/h3-5,12-15,17,20,22-23H,6-7H2,1-2H3,(H,18,24)/t12-,13-,14+,15-,17-/m0/s1

Potential Energy
Epot(MMFF94)=126.954 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.367 g/mol
• logS: -2.41756
• SlogP: -0.8919
• Reactive groups: 0

Topological Properties

• Globularity: 0.0639039
• Sterimol/B1: 2.26543
• Sterimol/B2: 3.0613
• Sterimol/B3: 4.95568
• Sterimol/B4: 8.03801
• Sterimol/L: 19.4413

Surface and Volume Properties

• Accessible surface: 664.359
• Positive charged surface: 424.432
• Negative charged surface: 239.926
• Volume: 348
• Hydrophobic surface: 385.784
• Hydrophilic surface: 278.575

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: 1
• Oprea's lead like rule: 1