NCID-ZINC05843459

MMsINC code: MMs02506163

• Type: Neutral
• Formula: C₁₁H₁₃F₃N₂O₅
• SMILES: FC(F)(F)C1(OC(N2C=C(C)C(=O)NC2=O)CC1O)CO
• InChI: InChI=1/C11H13F3N2O5/c1-5-3-16(9(20)15-8(5)19)7-2-6(18)10(4-17,21-7)11(12,13)14/h3,6-7,17-18H,2,4H2,1H3,(H,15,19,20)/t6-,7+,10-/m0/s1

Potential Energy
Epot(MMFF94)=44.3656 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.228 g/mol
• logS: -1.3759
• SlogP: 0.2626
• Reactive groups: 0

Topological Properties

• Globularity: 0.150515
• Sterimol/B1: 2.32813
• Sterimol/B2: 3.7348
• Sterimol/B3: 4.28592
• Sterimol/B4: 5.4624
• Sterimol/L: 13.0178

Surface and Volume Properties

• Accessible surface: 461.365
• Positive charged surface: 261.019
• Negative charged surface: 200.346
• Volume: 236
• Hydrophobic surface: 189.608
• Hydrophilic surface: 271.757

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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