PUBCHEM-ZINC03807810

MMsINC code: MMs03076855

• Type: Ionized
• Formula: C₈H₁₀F₃N₂O₅-
• SMILES: FC(F)(F)C(=O)NC1NCC(C(=O)[O-])C(O)C1O
• InChI: InChI=1/C8H11F3N2O5/c9-8(10,11)7(18)13-5-4(15)3(14)2(1-12-5)6(16)17/h2-5,12,14-15H,1H2,(H,13,18)(H,16,17)/p-1/t2-,3-,4-,5+/m0/s1

Potential Energy
Epot(MMFF94)=19.0278 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 271.171 g/mol
• logS: -0.2503
• SlogP: -2.898
• Reactive groups: 0

Topological Properties

• Globularity: 0.101281
• Sterimol/B1: 2.48382
• Sterimol/B2: 2.51572
• Sterimol/B3: 3.82024
• Sterimol/B4: 5.23791
• Sterimol/L: 12.8413

Surface and Volume Properties

• Accessible surface: 399.502
• Positive charged surface: 174.458
• Negative charged surface: 225.044
• Volume: 192.25
• Hydrophobic surface: 94.983
• Hydrophilic surface: 304.519

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 2
• 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