NCID-ZINC01575454

MMsINC code: MMs02234273

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

Potential Energy
Epot(MMFF94)=10.8613 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: 0.0312239
• Sterimol/B1: 2.37489
• Sterimol/B2: 2.37522
• Sterimol/B3: 2.81007
• Sterimol/B4: 4.32792
• Sterimol/L: 9.06911

Surface and Volume Properties

• Accessible surface: 268.797
• Positive charged surface: 128.207
• Negative charged surface: 140.59
• Volume: 101.875
• Hydrophobic surface: 177.341
• Hydrophilic surface: 91.456

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