ALFAAESAR-ZINC00166657

MMsINC code: MMs00020600

• Type: Neutral
• Formula: C₆H₄ClNO₂
• SMILES: Clc1nccc(c1)C(O)=O
• InChI: InChI=1/C6H4ClNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H,9,10)

Potential Energy
Epot(MMFF94)=13.2214 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.556 g/mol
• logS: -1.14169
• SlogP: 1.4332
• Reactive groups: 0

Topological Properties

• Globularity: 2.79645e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09862
• Sterimol/B3: 2.47685
• Sterimol/B4: 6.07223
• Sterimol/L: 9.31269

Surface and Volume Properties

• Accessible surface: 304.616
• Positive charged surface: 140.497
• Negative charged surface: 164.119
• Volume: 127.375
• Hydrophobic surface: 187.756
• Hydrophilic surface: 116.86

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