NCID-ZINC05812416

MMsINC code: MMs02501548

• Type: Neutral
• Formula: C₁₇H₂₁N₃O₈
• SMILES: O1CC(O)C(O)C(O)C1(O)CN(N=O)C(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C17H21N3O8/c21-13-7-28-17(26,15(23)14(13)22)8-20(19-27)12(16(24)25)5-9-6-18-11-4-2-1-3-10(9)11/h1-4,6,12-15,18,21-23,26H,5,7-8H2,(H,24,25)/t12-,13+,14+,15+,17-/m0/s1

Potential Energy
Epot(MMFF94)=128.977 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.368 g/mol
• logS: -1.44322
• SlogP: -1.05153
• Reactive groups: 0

Topological Properties

• Globularity: 0.166879
• Sterimol/B1: 3.03147
• Sterimol/B2: 3.23201
• Sterimol/B3: 5.75344
• Sterimol/B4: 8.03131
• Sterimol/L: 14.2549

Surface and Volume Properties

• Accessible surface: 574.865
• Positive charged surface: 372.826
• Negative charged surface: 199.242
• Volume: 336.375
• Hydrophobic surface: 321.544
• Hydrophilic surface: 253.321

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0