ALFAAESAR-ZINC00039491

MMsINC code: MMs00019263

• Type: Ionized
• Formula: C₆H₃ClNO₂-
• SMILES: Clc1nc(ccc1)C(=O)[O-]
• InChI: InChI=1/C6H4ClNO2/c7-5-3-1-2-4(8-5)6(9)10/h1-3H,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=42.4488 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.548 g/mol
• logS: -1.55506
• SlogP: 0.0985
• Reactive groups: 0

Topological Properties

• Globularity: 9.49838e-09
• Sterimol/B1: 2.09713
• Sterimol/B2: 2.09716
• Sterimol/B3: 2.48941
• Sterimol/B4: 5.82307
• Sterimol/L: 9.34354

Surface and Volume Properties

• Accessible surface: 304.34
• Positive charged surface: 96.4305
• Negative charged surface: 207.909
• Volume: 126.75
• Hydrophobic surface: 191.826
• Hydrophilic surface: 112.514

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