PUBCHEM-ZINC05112723

MMsINC code: MMs03201144

• Type: Ionized
• Formula: C₄H₄ClO₃-
• SMILES: ClCC(=O)CC(=O)[O-]
• InChI: InChI=1/C4H5ClO3/c5-2-3(6)1-4(7)8/h1-2H2,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=-3.10222 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 135.526 g/mol
• logS: -0.82538
• SlogP: -1.0657
• Reactive groups: 1

Topological Properties

• Globularity: 0.172886
• Sterimol/B1: 2.56638
• Sterimol/B2: 2.78603
• Sterimol/B3: 3.19604
• Sterimol/B4: 4.08467
• Sterimol/L: 9.78363

Surface and Volume Properties

• Accessible surface: 277.888
• Positive charged surface: 101.784
• Negative charged surface: 176.104
• Volume: 104.75
• Hydrophobic surface: 73.1727
• Hydrophilic surface: 204.7153

Pharmacophoric Properties

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