PUBCHEM-ZINC06911840

MMsINC code: MMs03901500

• 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)=64.694 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: 0.0925068
• Sterimol/B1: 2.15618
• Sterimol/B2: 2.91304
• Sterimol/B3: 5.6636
• Sterimol/B4: 8.42764
• Sterimol/L: 17.7135

Surface and Volume Properties

• Accessible surface: 661.378
• Positive charged surface: 345.017
• Negative charged surface: 310.716
• Volume: 363.875
• Hydrophobic surface: 503.94
• Hydrophilic surface: 157.438

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