PUBCHEM-ZINC05542926

MMsINC code: MMs03302595

• Type: Neutral
• Formula: C₁₇H₁₇N₃O₇
• SMILES: O1C(CO)C(O)C(O)C(O)C1N1C(=O)C(C#N)=C(NC1=O)c1ccccc1
• InChI: InChI=1/C17H17N3O7/c18-6-9-11(8-4-2-1-3-5-8)19-17(26)20(15(9)25)16-14(24)13(23)12(22)10(7-21)27-16/h1-5,10,12-14,16,21-24H,7H2,(H,19,26)/t10-,12+,13+,14-,16-/m0/s1

Potential Energy
Epot(MMFF94)=73.3714 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.337 g/mol
• logS: -2.12277
• SlogP: -1.72702
• Reactive groups: 0

Topological Properties

• Globularity: 0.0990864
• Sterimol/B1: 4.65997
• Sterimol/B2: 4.78398
• Sterimol/B3: 5.03425
• Sterimol/B4: 5.40609
• Sterimol/L: 16.2208

Surface and Volume Properties

• Accessible surface: 582.826
• Positive charged surface: 366.754
• Negative charged surface: 216.072
• Volume: 316.75
• Hydrophobic surface: 277.476
• Hydrophilic surface: 305.35

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 1