NCID-ZINC01577571

MMsINC code: MMs02235801

• Type: Neutral
• Formula: C₃H₄ClFO
• SMILES: ClCC(=O)CF
• InChI: InChI=1/C3H4ClFO/c4-1-3(6)2-5/h1-2H2

Potential Energy
Epot(MMFF94)=15.0939 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 110.515 g/mol
• logS: -1.01086
• SlogP: 0.7638
• Reactive groups: 1

Topological Properties

• Globularity: 0.134029
• Sterimol/B1: 2.26294
• Sterimol/B2: 2.37488
• Sterimol/B3: 2.37529
• Sterimol/B4: 3.62954
• Sterimol/L: 8.5904

Surface and Volume Properties

• Accessible surface: 244.541
• Positive charged surface: 112.1
• Negative charged surface: 132.442
• Volume: 87.25
• Hydrophobic surface: 84.4381
• Hydrophilic surface: 160.1029

Pharmacophoric Properties

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