IBS-ZINC02370505

MMsINC code: MMs01845733

• Type: Ionized
• Formula: C₂₁H₁₈N₃O₅-
• SMILES: O=C1N(Cc2ccccc2)C(=O)NC(=O)C1/C(/Nc1cc(ccc1)C(=O)[O-])=C\C
• InChI: InChI=1/C21H19N3O5/c1-2-16(22-15-10-6-9-14(11-15)20(27)28)17-18(25)23-21(29)24(19(17)26)12-13-7-4-3-5-8-13/h2-11,17,22H,12H2,1H3,(H,27,28)(H,23,25,29)/p-1/b16-2+/t17-/m0/s1

Potential Energy
Epot(MMFF94)=31.2449 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.391 g/mol
• logS: -4.34556
• SlogP: 1.527
• Reactive groups: 0

Topological Properties

• Globularity: 0.233339
• Sterimol/B1: 2.25902
• Sterimol/B2: 2.76631
• Sterimol/B3: 6.44284
• Sterimol/B4: 9.0616
• Sterimol/L: 13.4323

Surface and Volume Properties

• Accessible surface: 602.442
• Positive charged surface: 315.017
• Negative charged surface: 287.425
• Volume: 360.5
• Hydrophobic surface: 374.382
• Hydrophilic surface: 228.06

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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