ENAMINE-ZINC03888456

MMsINC code: MMs01529490

• Type: Neutral
• Formula: C₁₁H₉FO₄
• SMILES: Fc1ccccc1C(=O)\C=C(\O)/C(OC)=O
• InChI: InChI=1/C11H9FO4/c1-16-11(15)10(14)6-9(13)7-4-2-3-5-8(7)12/h2-6,14H,1H3/b10-6-

Potential Energy
Epot(MMFF94)=49.277 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 224.187 g/mol
• logS: -2.57284
• SlogP: 1.6233
• Reactive groups: 1

Topological Properties

• Globularity: 0.00564181
• Sterimol/B1: 2.36444
• Sterimol/B2: 2.38296
• Sterimol/B3: 3.74229
• Sterimol/B4: 4.43036
• Sterimol/L: 14.7008

Surface and Volume Properties

• Accessible surface: 419.839
• Positive charged surface: 239.451
• Negative charged surface: 180.388
• Volume: 193.625
• Hydrophobic surface: 313.858
• 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