PUBCHEM-ZINC05112723

MMsINC code: MMs03201143

• Type: Neutral
• Formula: C₄H₅ClO₃
• SMILES: ClCC(=O)CC(O)=O
• InChI: InChI=1/C4H5ClO3/c5-2-3(6)1-4(7)8/h1-2H2,(H,7,8)

Potential Energy
Epot(MMFF94)=12.4878 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 136.534 g/mol
• logS: -0.56493
• SlogP: 0.269
• Reactive groups: 1

Topological Properties

• Globularity: 0.0572588
• Sterimol/B1: 2.1141
• Sterimol/B2: 2.37481
• Sterimol/B3: 2.37534
• Sterimol/B4: 3.87786
• Sterimol/L: 10.37

Surface and Volume Properties

• Accessible surface: 282.787
• Positive charged surface: 141.274
• Negative charged surface: 141.512
• Volume: 109.375
• Hydrophobic surface: 89.166
• Hydrophilic surface: 193.621

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