NCID-ZINC05957049

MMsINC code: MMs02513684

• Type: Neutral
• Formula: C₁₅H₁₃F₃N₂O₆
• 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)/t8-,9+/m1/s1

Potential Energy
Epot(MMFF94)=103.611 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.271 g/mol
• logS: -3.63254
• SlogP: 0.57457
• Reactive groups: 0

Topological Properties

• Globularity: 0.0483176
• Sterimol/B1: 3.10507
• Sterimol/B2: 3.50049
• Sterimol/B3: 4.44765
• Sterimol/B4: 4.83101
• Sterimol/L: 17.3257

Surface and Volume Properties

• Accessible surface: 558.1
• Positive charged surface: 250.463
• Negative charged surface: 307.637
• Volume: 285.875
• Hydrophobic surface: 254.738
• Hydrophilic surface: 303.362

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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