PUBCHEM-ZINC06911819

MMsINC code: MMs03901482

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=63.9817 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: 0.0650078
• Sterimol/B1: 2.48703
• Sterimol/B2: 3.10015
• Sterimol/B3: 6.01317
• Sterimol/B4: 7.09133
• Sterimol/L: 18.1198

Surface and Volume Properties

• Accessible surface: 658.399
• Positive charged surface: 346.78
• Negative charged surface: 306.449
• Volume: 365.75
• Hydrophobic surface: 491.198
• Hydrophilic surface: 167.201

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