APOLLO-ZINC00139433

MMsINC code: MMs00043488

• Type: Ionized
• Formula: C₆H₂Cl₂NO₂-
• SMILES: Clc1ccc(Cl)nc1C(=O)[O-]
• InChI: InChI=1/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=46.2626 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 190.993 g/mol
• logS: -2.28935
• SlogP: 0.7519
• Reactive groups: 0

Topological Properties

• Globularity: 0.0544101
• Sterimol/B1: 2.94606
• Sterimol/B2: 2.94656
• Sterimol/B3: 3.16796
• Sterimol/B4: 5.77077
• Sterimol/L: 9.12779

Surface and Volume Properties

• Accessible surface: 329.477
• Positive charged surface: 73.1387
• Negative charged surface: 256.338
• Volume: 139.125
• Hydrophobic surface: 221.379
• Hydrophilic surface: 108.098

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