AURORAFEINCHEMIE-ZINC05324781

MMsINC code: MMs00473851

• Type: Ionized
• Formula: C₂₃H₁₈N₃O₄-
• SMILES: o1c2c(nc1-c1cc(NC(=O)NC(Cc3ccccc3)C(=O)[O-])ccc1)cccc2
• InChI: InChI=1/C23H19N3O4/c27-22(28)19(13-15-7-2-1-3-8-15)26-23(29)24-17-10-6-9-16(14-17)21-25-18-11-4-5-12-20(18)30-21/h1-12,14,19H,13H2,(H,27,28)(H2,24,26,29)/p-1/t19-/m0/s1

Potential Energy
Epot(MMFF94)=58.6905 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.414 g/mol
• logS: -6.82952
• SlogP: 2.97747
• Reactive groups: 0

Topological Properties

• Globularity: 0.0680419
• Sterimol/B1: 2.66815
• Sterimol/B2: 2.9009
• Sterimol/B3: 5.68327
• Sterimol/B4: 10.2566
• Sterimol/L: 17.3994

Surface and Volume Properties

• Accessible surface: 682.041
• Positive charged surface: 371.611
• Negative charged surface: 310.43
• Volume: 376
• Hydrophobic surface: 518.524
• Hydrophilic surface: 163.517

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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