IBS-ZINC05026066

MMsINC code: MMs01914195

• Type: Neutral
• Formula: C₁₇H₁₇N₃O₅
• SMILES: O=C\1N(CC=C)C(=O)NC(=O)/C/1=C(/Nc1cc(ccc1)C(O)=O)\CC
• InChI: InChI=1/C17H17N3O5/c1-3-8-20-15(22)13(14(21)19-17(20)25)12(4-2)18-11-7-5-6-10(9-11)16(23)24/h3,5-7,9,18H,1,4,8H2,2H3,(H,23,24)(H,19,21,25)/b13-12+

Potential Energy
Epot(MMFF94)=41.7758 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.339 g/mol
• logS: -3.26832
• SlogP: 1.7252
• Reactive groups: 0

Topological Properties

• Globularity: 0.0807124
• Sterimol/B1: 2.52905
• Sterimol/B2: 2.5476
• Sterimol/B3: 5.47225
• Sterimol/B4: 7.62066
• Sterimol/L: 17.4816

Surface and Volume Properties

• Accessible surface: 566.306
• Positive charged surface: 340.933
• Negative charged surface: 225.373
• Volume: 307.125
• Hydrophobic surface: 269.158
• Hydrophilic surface: 297.148

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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