ALFAAESAR-ZINC00332947

MMsINC code: MMs00020790

• Type: Ionized
• Formula: C₆H₃ClNO₂-
• SMILES: Clc1ccncc1C(=O)[O-]
• InChI: InChI=1/C6H4ClNO2/c7-5-1-2-8-3-4(5)6(9)10/h1-3H,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=11.8469 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.548 g/mol
• logS: -1.09088
• SlogP: 0.0985
• Reactive groups: 0

Topological Properties

• Globularity: 0.0259331
• Sterimol/B1: 2.47454
• Sterimol/B2: 2.59577
• Sterimol/B3: 3.94897
• Sterimol/B4: 4.44275
• Sterimol/L: 9.18339

Surface and Volume Properties

• Accessible surface: 296.318
• Positive charged surface: 130.622
• Negative charged surface: 165.696
• Volume: 124
• Hydrophobic surface: 194.994
• Hydrophilic surface: 101.324

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