ALFAAESAR-ZINC01627212

MMsINC code: MMs00021541

• Type: Neutral
• Formula: C₃H₃ClO₂
• SMILES: ClC(C(O)=O)=C
• InChI: InChI=1/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)

Potential Energy
Epot(MMFF94)=8.5924 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 106.508 g/mol
• logS: -0.91344
• SlogP: 0.9324
• Reactive groups: 0

Topological Properties

• Globularity: 4.32046e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09723
• Sterimol/B3: 2.92709
• Sterimol/B4: 4.49153
• Sterimol/L: 8.14629

Surface and Volume Properties

• Accessible surface: 243.135
• Positive charged surface: 91.1886
• Negative charged surface: 151.947
• Volume: 84.375
• Hydrophobic surface: 107.582
• Hydrophilic surface: 135.553

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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