ALFAAESAR-ZINC01627212

MMsINC code: MMs00021542

• Type: Ionized
• Formula: C₃H₂ClO₂-
• SMILES: ClC(C(=O)[O-])=C
• InChI: InChI=1/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=18.4174 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.5 g/mol
• logS: -1.17389
• SlogP: -0.4023
• Reactive groups: 0

Topological Properties

• Globularity: 3.08437e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09716
• Sterimol/B3: 3.07083
• Sterimol/B4: 4.47236
• Sterimol/L: 7.80566

Surface and Volume Properties

• Accessible surface: 235.789
• Positive charged surface: 59.8426
• Negative charged surface: 175.946
• Volume: 81.5
• Hydrophobic surface: 109.002
• Hydrophilic surface: 126.787

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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