ALFAAESAR-ZINC02389421

MMsINC code: MMs00023091

• Type: Ionized
• Formula: C₁₀H₉ClNO₃-
• SMILES: ClCC(=O)N(C)c1ccc(cc1)C(=O)[O-]
• InChI: InChI=1/C10H10ClNO3/c1-12(9(13)6-11)8-4-2-7(3-5-8)10(14)15/h2-5H,6H2,1H3,(H,14,15)/p-1

Potential Energy
Epot(MMFF94)=55.9376 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 226.639 g/mol
• logS: -2.47611
• SlogP: 0.2517
• Reactive groups: 1

Topological Properties

• Globularity: 0.0256279
• Sterimol/B1: 2.14025
• Sterimol/B2: 2.74296
• Sterimol/B3: 2.751
• Sterimol/B4: 5.95002
• Sterimol/L: 13.1884

Surface and Volume Properties

• Accessible surface: 413.38
• Positive charged surface: 190.209
• Negative charged surface: 223.171
• Volume: 195.875
• Hydrophobic surface: 224.174
• Hydrophilic surface: 189.206

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