IBS-ZINC02355740

MMsINC code: MMs01841767

• Type: Neutral
• Formula: C₁₇H₁₇N₃O₅
• SMILES: O=C1N(CC=C)C(=O)NC(=O)C1/C(/Nc1cc(ccc1)C(O)=O)=C/C
• 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/h3-7,9,13,18H,1,8H2,2H3,(H,23,24)(H,19,21,25)/b12-4-/t13-/m0/s1

Potential Energy
Epot(MMFF94)=41.0888 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.339 g/mol
• logS: -2.81344
• SlogP: 1.5811
• Reactive groups: 0

Topological Properties

• Globularity: 0.3158
• Sterimol/B1: 2.0019
• Sterimol/B2: 3.31168
• Sterimol/B3: 5.5058
• Sterimol/B4: 7.32737
• Sterimol/L: 12.819

Surface and Volume Properties

• Accessible surface: 503.218
• Positive charged surface: 289.82
• Negative charged surface: 213.398
• Volume: 307.875
• Hydrophobic surface: 244.715
• Hydrophilic surface: 258.503

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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