VITASM-ZINC04599801

MMsINC code: MMs03953657

• Type: Neutral
• Formula: C₆H₇F₃O₄
• SMILES: FC(F)(F)COC(=O)CCC(O)=O
• InChI: InChI=1/C6H7F3O4/c7-6(8,9)3-13-5(12)2-1-4(10)11/h1-3H2,(H,10,11)

Potential Energy
Epot(MMFF94)=11.1583 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 200.112 g/mol
• logS: -0.84138
• SlogP: 1.3766
• Reactive groups: 1

Topological Properties

• Globularity: 0.0393665
• Sterimol/B1: 2.63806
• Sterimol/B2: 2.63808
• Sterimol/B3: 2.7647
• Sterimol/B4: 3.73478
• Sterimol/L: 13.3076

Surface and Volume Properties

• Accessible surface: 365.026
• Positive charged surface: 171.859
• Negative charged surface: 193.167
• Volume: 146
• Hydrophobic surface: 116.141
• Hydrophilic surface: 248.885

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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