ACROSORGANICS-ZINC02584303

MMsINC code: MMs00014849

• Type: Ionized
• Formula: C₄H₃F₆O-
• SMILES: FC(F)(C(F)C(F)(F)F)C[O-]
• InChI: InChI=1/C4H3F6O/c5-2(4(8,9)10)3(6,7)1-11/h2H,1H2/q-1/t2-/m0/s1

Potential Energy
Epot(MMFF94)=33.6389 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 181.055 g/mol
• logS: -1.56954
• SlogP: 3.2123
• Reactive groups: 0

Topological Properties

• Globularity: 0.199954
• Sterimol/B1: 2.58538
• Sterimol/B2: 3.07845
• Sterimol/B3: 3.1228
• Sterimol/B4: 3.27167
• Sterimol/L: 8.83421

Surface and Volume Properties

• Accessible surface: 275.912
• Positive charged surface: 59.9962
• Negative charged surface: 215.916
• Volume: 104.125
• Hydrophobic surface: 54.8939
• Hydrophilic surface: 221.0181

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 1
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1