APOLLO-ZINC02506705

MMsINC code: MMs00052298

• Type: Ionized
• Formula: C₃H₃F₂O₂-
• SMILES: FC(F)(C(=O)[O-])C
• InChI: InChI=1/C3H4F2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=41.568 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 109.051 g/mol
• logS: -0.87738
• SlogP: -0.1886
• Reactive groups: 0

Topological Properties

• Globularity: 0.21172
• Sterimol/B1: 2.58709
• Sterimol/B2: 2.58848
• Sterimol/B3: 3.0268
• Sterimol/B4: 3.2409
• Sterimol/L: 7.82472

Surface and Volume Properties

• Accessible surface: 232.996
• Positive charged surface: 81.238
• Negative charged surface: 151.758
• Volume: 76.625
• Hydrophobic surface: 58.797
• Hydrophilic surface: 174.199

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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