IBS-ZINC02355744

MMsINC code: MMs01841769

• 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)=51.7009 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: 0.122856
• Sterimol/B1: 2.10935
• Sterimol/B2: 2.20203
• Sterimol/B3: 5.94467
• Sterimol/B4: 8.23502
• Sterimol/L: 15.2935

Surface and Volume Properties

• Accessible surface: 561.745
• Positive charged surface: 318.33
• Negative charged surface: 243.415
• Volume: 308.125
• Hydrophobic surface: 279.155
• Hydrophilic surface: 282.59

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