ENAMINE-ZINC03888495

MMsINC code: MMs01529539

• Type: Neutral
• Formula: C₁₁H₈F₂O₄
• SMILES: Fc1ccc(F)cc1C(=O)\C=C(\O)/C(OC)=O
• InChI: InChI=1/C11H8F2O4/c1-17-11(16)10(15)5-9(14)7-4-6(12)2-3-8(7)13/h2-5,15H,1H3/b10-5-

Potential Energy
Epot(MMFF94)=46.0851 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 242.177 g/mol
• logS: -2.86782
• SlogP: 1.7624
• Reactive groups: 1

Topological Properties

• Globularity: 0.00563955
• Sterimol/B1: 2.36457
• Sterimol/B2: 2.38284
• Sterimol/B3: 3.99183
• Sterimol/B4: 4.46029
• Sterimol/L: 14.7093

Surface and Volume Properties

• Accessible surface: 425.256
• Positive charged surface: 227.884
• Negative charged surface: 197.372
• Volume: 196.125
• Hydrophobic surface: 319.275
• Hydrophilic surface: 105.981

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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