ALFAAESAR-ZINC02149847

MMsINC code: MMs00022622

• Type: Ionized
• Formula: C₇H₃ClIO₂-
• SMILES: Ic1cc(C(=O)[O-])c(Cl)cc1
• InChI: InChI=1/C7H4ClIO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=25.6039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 281.456 g/mol
• logS: -3.34054
• SlogP: 1.3081
• Reactive groups: 0

Topological Properties

• Globularity: 0.0306932
• Sterimol/B1: 2.64984
• Sterimol/B2: 2.69114
• Sterimol/B3: 4.20896
• Sterimol/B4: 5.24485
• Sterimol/L: 10.0093

Surface and Volume Properties

• Accessible surface: 350.356
• Positive charged surface: 75.3968
• Negative charged surface: 274.959
• Volume: 161.625
• Hydrophobic surface: 267.566
• Hydrophilic surface: 82.79

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