APOLLO-ZINC00373228

MMsINC code: MMs00048734

• Type: Neutral
• Formula: C₈H₆F₂O₃
• SMILES: FC(F)Oc1cc(ccc1)C(O)=O
• InChI: InChI=1/C8H6F2O3/c9-8(10)13-6-3-1-2-5(4-6)7(11)12/h1-4,8H,(H,11,12)

Potential Energy
Epot(MMFF94)=35.3743 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.129 g/mol
• logS: -1.48853
• SlogP: 2.4061
• Reactive groups: 0

Topological Properties

• Globularity: 0.0208985
• Sterimol/B1: 2.55647
• Sterimol/B2: 2.63716
• Sterimol/B3: 2.63897
• Sterimol/B4: 5.45752
• Sterimol/L: 11.6385

Surface and Volume Properties

• Accessible surface: 340.874
• Positive charged surface: 164.517
• Negative charged surface: 176.356
• Volume: 148.75
• Hydrophobic surface: 157.625
• Hydrophilic surface: 183.249

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