NCID-ZINC05812417

MMsINC code: MMs02501550

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=128.496 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: 0.342181
• Sterimol/B1: 2.52996
• Sterimol/B2: 2.74749
• Sterimol/B3: 5.73233
• Sterimol/B4: 9.57454
• Sterimol/L: 12.1377

Surface and Volume Properties

• Accessible surface: 546.031
• Positive charged surface: 347.526
• Negative charged surface: 195.925
• Volume: 336.125
• Hydrophobic surface: 295.243
• Hydrophilic surface: 250.788

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