NCID-ZINC01591763

MMsINC code: MMs02246342

• Type: Neutral
• Formula: C₄H₅ClO₂
• SMILES: Cl\C(=C\C)\C(O)=O
• InChI: InChI=1/C4H5ClO2/c1-2-3(5)4(6)7/h2H,1H3,(H,6,7)/b3-2+

Potential Energy
Epot(MMFF94)=19.4406 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.535 g/mol
• logS: -0.93039
• SlogP: 1.3225
• Reactive groups: 0

Topological Properties

• Globularity: 0.0444615
• Sterimol/B1: 2.3749
• Sterimol/B2: 2.37559
• Sterimol/B3: 2.55062
• Sterimol/B4: 5.12137
• Sterimol/L: 8.54313

Surface and Volume Properties

• Accessible surface: 269.976
• Positive charged surface: 126.907
• Negative charged surface: 143.068
• Volume: 101.125
• Hydrophobic surface: 166.804
• Hydrophilic surface: 103.172

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