ACROSORGANICS-ZINC04262401

MMsINC code: MMs00017487

• Type: Ionized
• Formula: C₃F₅O₂-
• SMILES: FC(F)(C(=O)[O-])C(F)(F)F
• InChI: InChI=1/C3HF5O2/c4-2(5,1(9)10)3(6,7)8/h(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=36.0882 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 163.021 g/mol
• logS: -1.63316
• SlogP: 0.7737
• Reactive groups: 1

Topological Properties

• Globularity: 0.249459
• Sterimol/B1: 2.59236
• Sterimol/B2: 2.59246
• Sterimol/B3: 3.05002
• Sterimol/B4: 3.25328
• Sterimol/L: 7.98789

Surface and Volume Properties

• Accessible surface: 246.088
• Positive charged surface: 23.7551
• Negative charged surface: 222.333
• Volume: 84.5
• Hydrophobic surface: 0
• Hydrophilic surface: 246.088

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