APOLLO-ZINC04290612

MMsINC code: MMs00058761

• Type: Ionized
• Formula: C₂BrF₂O₂-
• SMILES: BrC(F)(F)C(=O)[O-]
• InChI: InChI=1/C2HBrF2O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=47.705 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.92 g/mol
• logS: -1.69966
• SlogP: 0.1439
• Reactive groups: 0

Topological Properties

• Globularity: 0.42892
• Sterimol/B1: 2.43856
• Sterimol/B2: 2.94847
• Sterimol/B3: 2.94962
• Sterimol/B4: 3.68895
• Sterimol/L: 6.91815

Surface and Volume Properties

• Accessible surface: 243.772
• Positive charged surface: 18.3736
• Negative charged surface: 225.399
• Volume: 86.75
• Hydrophobic surface: 0
• Hydrophilic surface: 243.772

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