NCID-ZINC01769321

MMsINC code: MMs02370797

• Type: Neutral
• Formula: C₅H₇ClO₃
• SMILES: ClCC(=O)CCC(O)=O
• InChI: InChI=1/C5H7ClO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9)

Potential Energy
Epot(MMFF94)=3.5574 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.561 g/mol
• logS: -0.44685
• SlogP: 0.6591
• Reactive groups: 1

Topological Properties

• Globularity: 0.0533969
• Sterimol/B1: 2.3749
• Sterimol/B2: 2.3756
• Sterimol/B3: 2.78709
• Sterimol/B4: 3.74628
• Sterimol/L: 11.7448

Surface and Volume Properties

• Accessible surface: 318.058
• Positive charged surface: 167.214
• Negative charged surface: 150.844
• Volume: 126
• Hydrophobic surface: 117.349
• Hydrophilic surface: 200.709

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