NCID-ZINC06040418

MMsINC code: MMs02518701

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

Potential Energy
Epot(MMFF94)=119.834 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: 0.02666
• Sterimol/B1: 1.969
• Sterimol/B2: 3.24093
• Sterimol/B3: 3.35281
• Sterimol/B4: 9.39042
• Sterimol/L: 17.6492

Surface and Volume Properties

• Accessible surface: 654.546
• Positive charged surface: 412.022
• Negative charged surface: 242.524
• Volume: 349.75
• Hydrophobic surface: 373.164
• Hydrophilic surface: 281.382

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