PUBCHEM-ZINC05178377

MMsINC code: MMs03220815

• Type: Ionized
• Formula: C₅H₂Cl₃O₃-
• SMILES: ClC(Cl)(Cl)\C=C/C(=O)C(=O)[O-]
• InChI: InChI=1/C5H3Cl3O3/c6-5(7,8)2-1-3(9)4(10)11/h1-2H,(H,10,11)/p-1/b2-1+

Potential Energy
Epot(MMFF94)=41.545 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 216.427 g/mol
• logS: -3.09176
• SlogP: 0.6517
• Reactive groups: 1

Topological Properties

• Globularity: 0.0609797
• Sterimol/B1: 3.4967
• Sterimol/B2: 3.50064
• Sterimol/B3: 3.70662
• Sterimol/B4: 3.71541
• Sterimol/L: 10.9605

Surface and Volume Properties

• Accessible surface: 352.129
• Positive charged surface: 52.8837
• Negative charged surface: 299.245
• Volume: 150.375
• Hydrophobic surface: 31.4219
• Hydrophilic surface: 320.7071

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