ENAMINE-ZINC03223627

MMsINC code: MMs01314826

• Type: Neutral
• Formula: C₁₁H₇F₃NO₃-
• SMILES: FC(F)(F)C(=O)\C=C\Nc1ccccc1C(=O)[O-]
• InChI: InChI=1/C11H8F3NO3/c12-11(13,14)9(16)5-6-15-8-4-2-1-3-7(8)10(17)18/h1-6,15H,(H,17,18)/p-1/b6-5+

Potential Energy
Epot(MMFF94)=47.8892 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 258.175 g/mol
• logS: -3.0981
• SlogP: 1.527
• Reactive groups: 1

Topological Properties

• Globularity: 0.00865584
• Sterimol/B1: 2.57989
• Sterimol/B2: 2.5899
• Sterimol/B3: 3.51696
• Sterimol/B4: 5.86508
• Sterimol/L: 13.7938

Surface and Volume Properties

• Accessible surface: 433.995
• Positive charged surface: 133.751
• Negative charged surface: 300.243
• Volume: 202.5
• Hydrophobic surface: 205.916
• Hydrophilic surface: 228.079

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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