ALFAAESAR-ZINC01236711

MMsINC code: MMs00021208

• Type: Neutral
• Formula: C₄H₆ClNO₃
• SMILES: ClCC(=O)NCC(O)=O
• InChI: InChI=1/C4H6ClNO3/c5-1-3(7)6-2-4(8)9/h1-2H2,(H,6,7)(H,8,9)

Potential Energy
Epot(MMFF94)=20.4399 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.549 g/mol
• logS: -0.52423
• SlogP: -0.574
• Reactive groups: 1

Topological Properties

• Globularity: 0.0374415
• Sterimol/B1: 2.37511
• Sterimol/B2: 2.37524
• Sterimol/B3: 2.74687
• Sterimol/B4: 3.85104
• Sterimol/L: 11.6558

Surface and Volume Properties

• Accessible surface: 313.848
• Positive charged surface: 166.999
• Negative charged surface: 146.85
• Volume: 120.625
• Hydrophobic surface: 85.8501
• Hydrophilic surface: 227.9979

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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