CHEMBRIDGE-ZINC02898094

MMsINC code: MMs00738241

• Type: Neutral
• Formula: C₁₀H₁₂F₄N₂O₈
• SMILES: FC(F)(C(F)(F)C(=O)NC(C(O)=O)CO)C(=O)NC(C(O)=O)CO
• InChI: InChI=1/C10H12F4N2O8/c11-9(12,7(23)15-3(1-17)5(19)20)10(13,14)8(24)16-4(2-18)6(21)22/h3-4,17-18H,1-2H2,(H,15,23)(H,16,24)(H,19,20)(H,21,22)/t3-,4+

Potential Energy
Epot(MMFF94)=85.5201 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.204 g/mol
• logS: -0.92896
• SlogP: -1.7798
• Reactive groups: 1

Topological Properties

• Globularity: 0.0514562
• Sterimol/B1: 2.59825
• Sterimol/B2: 3.02897
• Sterimol/B3: 4.12019
• Sterimol/B4: 4.81335
• Sterimol/L: 16.6973

Surface and Volume Properties

• Accessible surface: 540.015
• Positive charged surface: 285.135
• Negative charged surface: 254.881
• Volume: 253.75
• Hydrophobic surface: 105.775
• Hydrophilic surface: 434.24

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0