PUBCHEM-ZINC06911533

MMsINC code: MMs03901219

• Type: Ionized
• Formula: C₂₁H₁₉FN₃O₄-
• SMILES: Fc1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)NC(C(=O)[O-])c1ccccc1)C
• InChI: InChI=1/C21H20FN3O4/c1-12(19(26)24-18(21(28)29)13-6-4-3-5-7-13)23-20(27)17-11-14-10-15(22)8-9-16(14)25(17)2/h3-12,18H,1-2H3,(H,23,27)(H,24,26)(H,28,29)/p-1/t12-,18-/m0/s1

Potential Energy
Epot(MMFF94)=64.7257 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.398 g/mol
• logS: -4.68679
• SlogP: 1.4978
• Reactive groups: 0

Topological Properties

• Globularity: 0.0885962
• Sterimol/B1: 2.15017
• Sterimol/B2: 3.02199
• Sterimol/B3: 5.43233
• Sterimol/B4: 8.52724
• Sterimol/L: 17.7331

Surface and Volume Properties

• Accessible surface: 668.309
• Positive charged surface: 349.474
• Negative charged surface: 313.97
• Volume: 363.375
• Hydrophobic surface: 506.514
• Hydrophilic surface: 161.795

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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