PUBCHEM-ZINC05167084

MMsINC code: MMs03219358

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=4.85251 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: 0.125886
• Sterimol/B1: 2.31767
• Sterimol/B2: 2.63455
• Sterimol/B3: 3.22822
• Sterimol/B4: 5.06938
• Sterimol/L: 9.93962

Surface and Volume Properties

• Accessible surface: 310.488
• Positive charged surface: 150.282
• Negative charged surface: 160.206
• Volume: 125.125
• Hydrophobic surface: 124.913
• 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