NCID-ZINC05957049

MMsINC code: MMs02513685

• Type: Ionized
• Formula: C₁₅H₁₂F₃N₂O₆-
• SMILES: FC(F)(F)C(=O)NC(CC(=O)[O-])C(=O)NC1Cc2c(OC1=O)cccc2
• InChI: InChI=1/C15H13F3N2O6/c16-15(17,18)14(25)20-8(6-11(21)22)12(23)19-9-5-7-3-1-2-4-10(7)26-13(9)24/h1-4,8-9H,5-6H2,(H,19,23)(H,20,25)(H,21,22)/p-1/t8-,9+/m1/s1

Potential Energy
Epot(MMFF94)=71.6839 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.263 g/mol
• logS: -3.89299
• SlogP: -0.76013
• Reactive groups: 0

Topological Properties

• Globularity: 0.102851
• Sterimol/B1: 3.23229
• Sterimol/B2: 3.84882
• Sterimol/B3: 4.51829
• Sterimol/B4: 6.0206
• Sterimol/L: 16.2578

Surface and Volume Properties

• Accessible surface: 549.312
• Positive charged surface: 228.037
• Negative charged surface: 321.274
• Volume: 284.625
• Hydrophobic surface: 255.867
• Hydrophilic surface: 293.445

Pharmacophoric Properties

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