PUBCHEM-ZINC05178352

MMsINC code: MMs03220784

• Type: Ionized
• Formula: C₄H₄ClO₂-
• SMILES: ClC\C=C\C(=O)[O-]
• InChI: InChI=1/C4H5ClO2/c5-3-1-2-4(6)7/h1-2H,3H2,(H,6,7)/p-1/b2-1+

Potential Energy
Epot(MMFF94)=4.23706 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.527 g/mol
• logS: -1.11793
• SlogP: -0.4687
• Reactive groups: 1

Topological Properties

• Globularity: 0.0700865
• Sterimol/B1: 2.40956
• Sterimol/B2: 2.8564
• Sterimol/B3: 3.31829
• Sterimol/B4: 3.40911
• Sterimol/L: 9.58592

Surface and Volume Properties

• Accessible surface: 276.849
• Positive charged surface: 105.159
• Negative charged surface: 171.69
• Volume: 99.875
• Hydrophobic surface: 69.8667
• Hydrophilic surface: 206.9823

Pharmacophoric Properties

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