PUBCHEM-ZINC05166983

MMsINC code: MMs03219292

• Type: Neutral
• Formula: C₅H₇ClO₃
• SMILES: ClC(C(=O)C)CC(O)=O
• InChI: InChI=1/C5H7ClO3/c1-3(7)4(6)2-5(8)9/h4H,2H2,1H3,(H,8,9)/t4-/m1/s1

Potential Energy
Epot(MMFF94)=4.1512 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.561 g/mol
• logS: -0.57229
• SlogP: 1.0774
• Reactive groups: 1

Topological Properties

• Globularity: 0.144521
• Sterimol/B1: 2.32778
• Sterimol/B2: 3.35239
• Sterimol/B3: 3.634
• Sterimol/B4: 3.79316
• Sterimol/L: 10.0075

Surface and Volume Properties

• Accessible surface: 307.762
• Positive charged surface: 151.329
• Negative charged surface: 156.433
• Volume: 124
• Hydrophobic surface: 122.187
• Hydrophilic surface: 185.575

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1