BACHEM-ZINC01568170

MMsINC code: MMs00482188

• Type: Ionized
• Formula: C₄H₃F₃NO₃-
• SMILES: FC(F)(F)C(=O)NCC(=O)[O-]
• InChI: InChI=1/C4H4F3NO3/c5-4(6,7)3(11)8-1-2(9)10/h1H2,(H,8,11)(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=45.9116 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.066 g/mol
• logS: -1.10239
• SlogP: -1.1653
• Reactive groups: 0

Topological Properties

• Globularity: 0.0625517
• Sterimol/B1: 2.58592
• Sterimol/B2: 2.58669
• Sterimol/B3: 3.07536
• Sterimol/B4: 4.06231
• Sterimol/L: 10.1575

Surface and Volume Properties

• Accessible surface: 297.06
• Positive charged surface: 92.0726
• Negative charged surface: 204.987
• Volume: 111.625
• Hydrophobic surface: 43.4242
• Hydrophilic surface: 253.6358

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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