PUBCHEM-ZINC02548282

MMsINC code: MMs02899145

• Type: Neutral
• Formula: C₁₆H₂₁N₃O₇
• SMILES: OC(=O)c1c2c(ncnc2N(CC(O)C(O)C(O)C(O)CO)C)ccc1
• InChI: InChI=1/C16H21N3O7/c1-19(5-10(21)13(23)14(24)11(22)6-20)15-12-8(16(25)26)3-2-4-9(12)17-7-18-15/h2-4,7,10-11,13-14,20-24H,5-6H2,1H3,(H,25,26)/t10-,11-,13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=165.965 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.358 g/mol
• logS: -1.32979
• SlogP: -1.7999
• Reactive groups: 0

Topological Properties

• Globularity: 0.0780721
• Sterimol/B1: 2.07375
• Sterimol/B2: 3.70476
• Sterimol/B3: 5.70033
• Sterimol/B4: 6.09945
• Sterimol/L: 17.3857

Surface and Volume Properties

• Accessible surface: 566.272
• Positive charged surface: 400.236
• Negative charged surface: 162.296
• Volume: 319
• Hydrophobic surface: 290.372
• Hydrophilic surface: 275.9

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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