NCID-ZINC05843418

MMsINC code: MMs02506152

• Type: Neutral
• Formula: C₁₁H₁₃F₃N₂O₆
• SMILES: FC(F)(F)C1(OC(N2C=C(C)C(=O)NC2=O)C(O)C1O)CO
• InChI: InChI=1/C11H13F3N2O6/c1-4-2-16(9(21)15-7(4)20)8-5(18)6(19)10(3-17,22-8)11(12,13)14/h2,5-6,8,17-19H,3H2,1H3,(H,15,20,21)/t5-,6+,8+,10+/m1/s1

Potential Energy
Epot(MMFF94)=115.387 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.227 g/mol
• logS: -0.97159
• SlogP: -0.7666
• Reactive groups: 0

Topological Properties

• Globularity: 0.34947
• Sterimol/B1: 2.48378
• Sterimol/B2: 3.05114
• Sterimol/B3: 5.35793
• Sterimol/B4: 5.59895
• Sterimol/L: 11.6543

Surface and Volume Properties

• Accessible surface: 444.576
• Positive charged surface: 246.511
• Negative charged surface: 198.065
• Volume: 236.25
• Hydrophobic surface: 135.774
• Hydrophilic surface: 308.802

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1