OAKWOOD-ZINC04716368

MMsINC code: MMs02553299

• Type: Ionized
• Formula: C₄H₂F₃O₂-
• SMILES: FC(F)(F)\C=C/C(=O)[O-]
• InChI: InChI=1/C4H3F3O2/c5-4(6,7)2-1-3(8)9/h1-2H,(H,8,9)/p-1/b2-1+

Potential Energy
Epot(MMFF94)=3.64172 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.052 g/mol
• logS: -1.43564
• SlogP: 0.2747
• Reactive groups: 0

Topological Properties

• Globularity: 0.0610313
• Sterimol/B1: 2.5653
• Sterimol/B2: 2.58397
• Sterimol/B3: 2.5847
• Sterimol/B4: 3.60171
• Sterimol/L: 8.77579

Surface and Volume Properties

• Accessible surface: 263.056
• Positive charged surface: 59.5205
• Negative charged surface: 203.535
• Volume: 93.125
• Hydrophobic surface: 29.8512
• Hydrophilic surface: 233.2048

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