IBS-ZINC04772594

MMsINC code: MMs01892441

• Type: Neutral
• Formula: C₆H₃Cl₂NO₃
• SMILES: Clc1ccc(Cl)[n+]([O-])c1C(O)=O
• InChI: InChI=1/C6H3Cl2NO3/c7-3-1-2-4(8)9(12)5(3)6(10)11/h1-2H,(H,10,11)

Potential Energy
Epot(MMFF94)=45.2166 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 208 g/mol
• logS: -2.36219
• SlogP: 1.325
• Reactive groups: 0

Topological Properties

• Globularity: 2.43191e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09876
• Sterimol/B3: 3.73498
• Sterimol/B4: 6.01498
• Sterimol/L: 9.77367

Surface and Volume Properties

• Accessible surface: 330.408
• Positive charged surface: 114.531
• Negative charged surface: 215.877
• Volume: 150.25
• Hydrophobic surface: 212.096
• Hydrophilic surface: 118.312

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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