NCID-ZINC01726278

MMsINC code: MMs02349982

• Type: Ionized
• Formula: C₇H₂Cl₃O₂-
• SMILES: Clc1cc(Cl)c(Cl)cc1C(=O)[O-]
• InChI: InChI=1/C7H3Cl3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=24.9114 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 224.45 g/mol
• logS: -3.8176
• SlogP: 2.0103
• Reactive groups: 0

Topological Properties

• Globularity: 0.0298324
• Sterimol/B1: 2.67343
• Sterimol/B2: 2.68721
• Sterimol/B3: 3.37921
• Sterimol/B4: 5.91175
• Sterimol/L: 10.5137

Surface and Volume Properties

• Accessible surface: 349.138
• Positive charged surface: 64.595
• Negative charged surface: 284.543
• Volume: 161.125
• Hydrophobic surface: 266.153
• Hydrophilic surface: 82.985

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