ACROSORGANICS-ZINC01693868

MMsINC code: MMs00011220

• Type: Ionized
• Formula: C₃H₂F₅O-
• SMILES: FC(F)(C[O-])C(F)(F)F
• InChI: InChI=1/C3H2F5O/c4-2(5,1-9)3(6,7)8/h1H2/q-1

Potential Energy
Epot(MMFF94)=47.7671 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.038 g/mol
• logS: -1.24585
• SlogP: 2.4543
• Reactive groups: 0

Topological Properties

• Globularity: 0.316505
• Sterimol/B1: 2.71794
• Sterimol/B2: 3.03062
• Sterimol/B3: 3.14089
• Sterimol/B4: 3.32348
• Sterimol/L: 7.45677

Surface and Volume Properties

• Accessible surface: 246.361
• Positive charged surface: 39.8855
• Negative charged surface: 206.475
• Volume: 85.875
• Hydrophobic surface: 36.73
• Hydrophilic surface: 209.631

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 1
• 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