PUBCHEM-ZINC05112710

MMsINC code: MMs03201130

• Type: Neutral
• Formula: C₃H₃ClO₃
• SMILES: ClCC(=O)C(O)=O
• InChI: InChI=1/C3H3ClO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)

Potential Energy
Epot(MMFF94)=18.5021 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 122.507 g/mol
• logS: -0.68301
• SlogP: -0.1211
• Reactive groups: 1

Topological Properties

• Globularity: 0.0488718
• Sterimol/B1: 2.37472
• Sterimol/B2: 2.37539
• Sterimol/B3: 2.8267
• Sterimol/B4: 3.76669
• Sterimol/L: 9.33532

Surface and Volume Properties

• Accessible surface: 256.066
• Positive charged surface: 106.188
• Negative charged surface: 149.878
• Volume: 91.75
• Hydrophobic surface: 43.8886
• Hydrophilic surface: 212.1774

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