ASINEX-ZINC00849908

MMsINC code: MMs00191890

• Type: Ionized
• Formula: C₂₅H₁₅FNO₄-
• SMILES: Fc1ccccc1N1C(=O)C2C(C3c4c(cccc4)C2(c2c3cccc2)C(=O)[O-])C1=O
• InChI: InChI=1/C25H16FNO4/c26-17-11-5-6-12-18(17)27-22(28)20-19-13-7-1-3-9-15(13)25(24(30)31,21(20)23(27)29)16-10-4-2-8-14(16)19/h1-12,19-21H,(H,30,31)/p-1/t19-,20-,21-,25-/m0/s1

Potential Energy
Epot(MMFF94)=153.776 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.396 g/mol
• logS: -5.60858
• SlogP: 2.1264
• Reactive groups: 0

Topological Properties

• Globularity: 0.236394
• Sterimol/B1: 2.44151
• Sterimol/B2: 3.22611
• Sterimol/B3: 6.16389
• Sterimol/B4: 8.92218
• Sterimol/L: 14.4233

Surface and Volume Properties

• Accessible surface: 603.705
• Positive charged surface: 288.703
• Negative charged surface: 315.002
• Volume: 363
• Hydrophobic surface: 493.846
• Hydrophilic surface: 109.859

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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