NCID-ZINC04800622

MMsINC code: MMs02407055

• Type: Ionized
• Formula: C₄HClO₄-2
• SMILES: Cl\C(=C/C(=O)[O-])\C(=O)[O-]
• InChI: InChI=1/C4H3ClO4/c5-2(4(8)9)1-3(6)7/h1H,(H,6,7)(H,8,9)/p-2/b2-1-

Potential Energy
Epot(MMFF94)=30.8698 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.501 g/mol
• logS: -1.43977
• SlogP: -2.2822
• Reactive groups: 0

Topological Properties

• Globularity: 0.0612676
• Sterimol/B1: 2.66143
• Sterimol/B2: 2.70083
• Sterimol/B3: 2.71869
• Sterimol/B4: 4.58793
• Sterimol/L: 9.17949

Surface and Volume Properties

• Accessible surface: 280.531
• Positive charged surface: 60.071
• Negative charged surface: 220.46
• Volume: 105
• Hydrophobic surface: 83.8899
• Hydrophilic surface: 196.6411

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• 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